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The crystal structure of the title bifunctional silicon-bridged compound, C35H31NSi, (I), has been determined. The compound crystallizes in the centrosymmetric space group P21/c. In the crystal structure, the pairs of aryl rings in the two different chromophores, i.e. 9-phenyl-9H-carbazole and 9,9-dimethyl-9H-fluorene, are positioned orthogonally. In the crystal packing, no classical hydrogen bonding is observed. UV-Vis absorption and fluorescence emission spectra show that the central Si atom successfully breaks the electronic conjugation between the two different chromophores, and this was further analysed by density functional theory (DFT) calculations.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S2053229615002624/ly3008sup1.cif
Contains datablock I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S2053229615002624/ly3008Isup2.hkl
Contains datablock I

CCDC reference: 1048237

Experimental top

Refinement top

Crystal data, data collection and structure refinement details are summarized in Table 1.

Results and discussion top

Computing details top

Data collection: SMART (Bruker, 1999); cell refinement: SMART (Bruker, 1999); data reduction: SAINT-Plus (Bruker, 1999); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008); program(s) used to refine structure: SHELXL2014 (Sheldrick, 2015); molecular graphics: ORTEP-3 for Windows (Farrugia, 2012); software used to prepare material for publication: SHELXL2014 (Sheldrick, 2015).

Figures top
[Figure 1]
[Figure 2]
[Figure 3]
[Figure 4]
9-{4-[(9,9-Dimethyl-9H-fluoren-2-yl)dimethylsilyl]phenyl}-9H-carbazole top
Crystal data top
C35H31NSiF(000) = 1048
Mr = 493.70Dx = 1.175 Mg m3
Monoclinic, P21/cMo Kα radiation, λ = 0.71073 Å
a = 12.8008 (15) ÅCell parameters from 1766 reflections
b = 9.5323 (11) Åθ = 2.3–18.2°
c = 22.906 (3) ŵ = 0.11 mm1
β = 92.817 (3)°T = 293 K
V = 2791.6 (6) Å3Rod, colourless
Z = 40.32 × 0.25 × 0.07 mm
Data collection top
Bruker SMART 1000 CCD area-detector
diffractometer
2492 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.105
ω scansθmax = 28.3°, θmin = 1.6°
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
h = 1716
Tmin = 0.966, Tmax = 0.993k = 1212
28211 measured reflectionsl = 3030
6938 independent reflections
Refinement top
Refinement on F2Hydrogen site location: inferred from neighbouring sites
Least-squares matrix: fullH-atom parameters constrained
R[F2 > 2σ(F2)] = 0.059 w = 1/[σ2(Fo2) + (0.0782P)2 + 0.6079P]
where P = (Fo2 + 2Fc2)/3
wR(F2) = 0.222(Δ/σ)max < 0.001
S = 0.97Δρmax = 0.23 e Å3
6938 reflectionsΔρmin = 0.22 e Å3
339 parametersExtinction correction: SHELXL2014 (Sheldrick, 2015), Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
0 restraintsExtinction coefficient: 0.0068 (12)
Crystal data top
C35H31NSiV = 2791.6 (6) Å3
Mr = 493.70Z = 4
Monoclinic, P21/cMo Kα radiation
a = 12.8008 (15) ŵ = 0.11 mm1
b = 9.5323 (11) ÅT = 293 K
c = 22.906 (3) Å0.32 × 0.25 × 0.07 mm
β = 92.817 (3)°
Data collection top
Bruker SMART 1000 CCD area-detector
diffractometer
6938 independent reflections
Absorption correction: multi-scan
(SADABS; Sheldrick, 1996)
2492 reflections with I > 2σ(I)
Tmin = 0.966, Tmax = 0.993Rint = 0.105
28211 measured reflections
Refinement top
R[F2 > 2σ(F2)] = 0.0590 restraints
wR(F2) = 0.222H-atom parameters constrained
S = 0.97Δρmax = 0.23 e Å3
6938 reflectionsΔρmin = 0.22 e Å3
339 parameters
Special details top

Geometry. All e.s.d.'s (except the e.s.d. in the dihedral angle between two l.s. planes) are estimated using the full covariance matrix. The cell e.s.d.'s are taken into account individually in the estimation of e.s.d.'s in distances, angles and torsion angles; correlations between e.s.d.'s in cell parameters are only used when they are defined by crystal symmetry. An approximate (isotropic) treatment of cell e.s.d.'s is used for estimating e.s.d.'s involving l.s. planes.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
Si10.34148 (7)0.47400 (10)0.41859 (4)0.0604 (3)
N10.6074 (2)1.0009 (3)0.39635 (12)0.0611 (8)
C10.4368 (3)0.3401 (4)0.44596 (16)0.0747 (11)
H1A0.40270.25060.44780.112*
H1B0.46380.36610.48430.112*
H1C0.49320.33430.42000.112*
C20.2407 (3)0.5020 (4)0.47315 (17)0.0858 (13)
H2A0.19160.57160.45880.129*
H2B0.27390.53360.50930.129*
H2C0.20470.41550.47950.129*
C30.4149 (3)0.6407 (4)0.40697 (15)0.0587 (9)
C40.5131 (3)0.6356 (4)0.38460 (16)0.0732 (11)
H40.53790.54960.37200.088*
C50.5764 (3)0.7524 (4)0.38003 (17)0.0728 (11)
H50.64180.74470.36440.087*
C60.5410 (3)0.8804 (4)0.39895 (15)0.0594 (9)
C70.4430 (3)0.8901 (4)0.42039 (19)0.0800 (12)
H70.41790.97650.43230.096*
C80.3818 (3)0.7717 (4)0.42420 (19)0.0805 (12)
H80.31570.78040.43890.097*
C90.5952 (3)1.1127 (4)0.35806 (15)0.0625 (9)
C100.5158 (3)1.1371 (5)0.31624 (18)0.0851 (12)
H100.46031.07500.31020.102*
C110.5234 (5)1.2594 (7)0.2836 (2)0.1092 (18)
H110.47111.28040.25530.131*
C120.6070 (5)1.3507 (6)0.2923 (2)0.1141 (19)
H120.60951.43140.26960.137*
C130.6853 (4)1.3252 (4)0.3331 (2)0.0898 (13)
H130.74131.38680.33810.108*
C140.6799 (3)1.2045 (4)0.36745 (16)0.0632 (10)
C150.7459 (3)1.1469 (3)0.41367 (15)0.0559 (9)
C160.8379 (3)1.1892 (4)0.44359 (19)0.0724 (11)
H160.86991.27310.43400.087*
C170.8807 (3)1.1063 (5)0.48725 (19)0.0800 (12)
H170.94261.13390.50690.096*
C180.8337 (3)0.9826 (5)0.50259 (17)0.0778 (11)
H180.86430.92900.53280.093*
C190.7424 (3)0.9361 (4)0.47427 (15)0.0668 (10)
H190.71140.85190.48430.080*
C200.6991 (3)1.0209 (3)0.43023 (14)0.0540 (8)
C210.2784 (2)0.4084 (4)0.34864 (15)0.0566 (9)
C220.2227 (2)0.2814 (3)0.34932 (14)0.0552 (8)
H220.21630.23450.38460.066*
C230.1771 (2)0.2248 (3)0.29847 (14)0.0491 (8)
C240.1878 (2)0.2939 (3)0.24516 (14)0.0501 (8)
C250.2414 (2)0.4198 (4)0.24328 (15)0.0603 (9)
H250.24740.46670.20800.072*
C260.2858 (3)0.4751 (4)0.29459 (15)0.0611 (9)
H260.32190.55960.29310.073*
C270.1105 (3)0.0927 (3)0.29055 (14)0.0560 (9)
C280.0863 (2)0.0962 (3)0.22507 (14)0.0558 (8)
C290.0267 (3)0.0036 (4)0.19132 (18)0.0735 (11)
H290.00500.07280.20850.088*
C300.0144 (3)0.0255 (5)0.13179 (19)0.0815 (12)
H300.02470.03780.10880.098*
C310.0595 (3)0.1402 (5)0.10587 (17)0.0806 (12)
H310.05050.15350.06570.097*
C320.1177 (3)0.2349 (4)0.13936 (15)0.0650 (10)
H320.14740.31280.12220.078*
C330.1312 (2)0.2120 (3)0.19883 (14)0.0535 (8)
C340.1717 (3)0.0392 (4)0.30982 (18)0.0850 (12)
H34A0.12980.12080.30120.127*
H34B0.18830.03480.35110.127*
H34C0.23510.04440.28930.127*
C350.0106 (3)0.1017 (4)0.32432 (16)0.0745 (11)
H35A0.02860.18320.31190.112*
H35B0.02860.10830.36540.112*
H35C0.03090.01920.31680.112*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Si10.0563 (6)0.0655 (6)0.0594 (6)0.0069 (5)0.0009 (5)0.0113 (5)
N10.0573 (17)0.0599 (19)0.0649 (19)0.0060 (14)0.0085 (14)0.0004 (15)
C10.081 (3)0.074 (2)0.068 (2)0.001 (2)0.008 (2)0.0045 (19)
C20.078 (3)0.100 (3)0.080 (3)0.010 (2)0.014 (2)0.022 (2)
C30.051 (2)0.061 (2)0.063 (2)0.0013 (17)0.0055 (17)0.0141 (17)
C40.076 (3)0.064 (2)0.080 (3)0.009 (2)0.016 (2)0.025 (2)
C50.067 (2)0.070 (3)0.083 (3)0.008 (2)0.017 (2)0.022 (2)
C60.054 (2)0.056 (2)0.067 (2)0.0041 (17)0.0052 (17)0.0086 (17)
C70.057 (2)0.056 (2)0.128 (4)0.003 (2)0.013 (2)0.021 (2)
C80.051 (2)0.072 (3)0.119 (3)0.002 (2)0.009 (2)0.012 (2)
C90.073 (3)0.063 (2)0.051 (2)0.013 (2)0.0020 (18)0.0050 (18)
C100.096 (3)0.090 (3)0.067 (3)0.027 (3)0.011 (2)0.013 (2)
C110.130 (5)0.131 (5)0.066 (3)0.062 (4)0.001 (3)0.006 (3)
C120.139 (5)0.109 (4)0.097 (4)0.055 (4)0.038 (4)0.036 (3)
C130.106 (3)0.073 (3)0.094 (3)0.022 (3)0.039 (3)0.017 (2)
C140.072 (2)0.057 (2)0.063 (2)0.008 (2)0.023 (2)0.0018 (18)
C150.057 (2)0.051 (2)0.061 (2)0.0039 (17)0.0174 (18)0.0079 (17)
C160.055 (2)0.061 (2)0.102 (3)0.0102 (19)0.019 (2)0.020 (2)
C170.055 (2)0.093 (3)0.092 (3)0.005 (2)0.001 (2)0.022 (3)
C180.062 (2)0.104 (3)0.067 (3)0.008 (2)0.001 (2)0.001 (2)
C190.059 (2)0.075 (2)0.066 (2)0.0079 (19)0.0040 (19)0.001 (2)
C200.0531 (19)0.059 (2)0.050 (2)0.0032 (17)0.0031 (16)0.0056 (17)
C210.052 (2)0.058 (2)0.061 (2)0.0064 (17)0.0056 (16)0.0026 (17)
C220.056 (2)0.060 (2)0.048 (2)0.0071 (17)0.0006 (16)0.0005 (16)
C230.0469 (18)0.0494 (19)0.051 (2)0.0030 (15)0.0048 (15)0.0007 (15)
C240.0430 (18)0.055 (2)0.052 (2)0.0040 (15)0.0067 (15)0.0009 (16)
C250.056 (2)0.066 (2)0.059 (2)0.0101 (18)0.0053 (17)0.0078 (18)
C260.055 (2)0.060 (2)0.068 (2)0.0168 (17)0.0047 (18)0.0036 (19)
C270.064 (2)0.0471 (19)0.057 (2)0.0087 (17)0.0050 (17)0.0050 (16)
C280.0522 (19)0.055 (2)0.060 (2)0.0007 (17)0.0002 (16)0.0099 (17)
C290.074 (3)0.071 (3)0.075 (3)0.012 (2)0.002 (2)0.015 (2)
C300.072 (3)0.097 (3)0.074 (3)0.008 (2)0.009 (2)0.025 (2)
C310.076 (3)0.109 (3)0.055 (2)0.004 (3)0.010 (2)0.012 (2)
C320.061 (2)0.079 (2)0.055 (2)0.0027 (19)0.0033 (18)0.0019 (19)
C330.0452 (19)0.064 (2)0.051 (2)0.0013 (16)0.0018 (15)0.0046 (17)
C340.103 (3)0.061 (2)0.091 (3)0.006 (2)0.004 (2)0.002 (2)
C350.075 (2)0.076 (3)0.074 (3)0.026 (2)0.017 (2)0.0055 (19)
Geometric parameters (Å, º) top
Si1—C11.853 (4)C16—H160.9300
Si1—C21.859 (4)C17—C181.377 (5)
Si1—C211.866 (3)C17—H170.9300
Si1—C31.872 (4)C18—C191.382 (5)
N1—C91.384 (4)C18—H180.9300
N1—C201.388 (4)C19—C201.386 (5)
N1—C61.431 (4)C19—H190.9300
C1—H1A0.9600C21—C261.399 (5)
C1—H1B0.9600C21—C221.406 (4)
C1—H1C0.9600C22—C231.386 (4)
C2—H2A0.9600C22—H220.9300
C2—H2B0.9600C23—C241.400 (4)
C2—H2C0.9600C23—C271.526 (4)
C3—C41.382 (5)C24—C251.384 (4)
C3—C81.383 (5)C24—C331.478 (4)
C4—C51.384 (5)C25—C261.385 (4)
C4—H40.9300C25—H250.9300
C5—C61.378 (5)C26—H260.9300
C5—H50.9300C27—C281.517 (4)
C6—C71.373 (5)C27—C351.529 (5)
C7—C81.379 (5)C27—C341.534 (5)
C7—H70.9300C28—C291.379 (4)
C8—H80.9300C28—C331.394 (4)
C9—C101.381 (5)C29—C301.381 (5)
C9—C141.403 (5)C29—H290.9300
C10—C111.391 (7)C30—C311.385 (5)
C10—H100.9300C30—H300.9300
C11—C121.386 (7)C31—C321.379 (5)
C11—H110.9300C31—H310.9300
C12—C131.360 (7)C32—C331.382 (4)
C12—H120.9300C32—H320.9300
C13—C141.397 (5)C34—H34A0.9600
C13—H130.9300C34—H34B0.9600
C14—C151.431 (5)C34—H34C0.9600
C15—C161.393 (5)C35—H35A0.9600
C15—C201.403 (4)C35—H35B0.9600
C16—C171.368 (5)C35—H35C0.9600
C1—Si1—C2109.78 (19)C18—C17—H17119.4
C1—Si1—C21108.03 (16)C17—C18—C19121.7 (4)
C2—Si1—C21109.91 (16)C17—C18—H18119.2
C1—Si1—C3107.83 (16)C19—C18—H18119.2
C2—Si1—C3110.07 (17)C18—C19—C20117.0 (4)
C21—Si1—C3111.17 (15)C18—C19—H19121.5
C9—N1—C20108.3 (3)C20—C19—H19121.5
C9—N1—C6126.5 (3)C19—C20—N1128.6 (3)
C20—N1—C6125.0 (3)C19—C20—C15122.3 (3)
Si1—C1—H1A109.5N1—C20—C15109.1 (3)
Si1—C1—H1B109.5C26—C21—C22117.2 (3)
H1A—C1—H1B109.5C26—C21—Si1124.2 (3)
Si1—C1—H1C109.5C22—C21—Si1118.5 (3)
H1A—C1—H1C109.5C23—C22—C21121.3 (3)
H1B—C1—H1C109.5C23—C22—H22119.4
Si1—C2—H2A109.5C21—C22—H22119.4
Si1—C2—H2B109.5C22—C23—C24119.6 (3)
H2A—C2—H2B109.5C22—C23—C27129.1 (3)
Si1—C2—H2C109.5C24—C23—C27111.2 (3)
H2A—C2—H2C109.5C25—C24—C23120.3 (3)
H2B—C2—H2C109.5C25—C24—C33131.4 (3)
C4—C3—C8115.8 (3)C23—C24—C33108.2 (3)
C4—C3—Si1119.7 (3)C24—C25—C26119.2 (3)
C8—C3—Si1124.3 (3)C24—C25—H25120.4
C3—C4—C5123.1 (3)C26—C25—H25120.4
C3—C4—H4118.4C25—C26—C21122.4 (3)
C5—C4—H4118.4C25—C26—H26118.8
C6—C5—C4119.1 (3)C21—C26—H26118.8
C6—C5—H5120.5C28—C27—C23100.7 (3)
C4—C5—H5120.5C28—C27—C35111.3 (3)
C7—C6—C5119.5 (3)C23—C27—C35111.7 (3)
C7—C6—N1121.0 (3)C28—C27—C34112.3 (3)
C5—C6—N1119.5 (3)C23—C27—C34111.6 (3)
C6—C7—C8120.0 (3)C35—C27—C34109.1 (3)
C6—C7—H7120.0C29—C28—C33119.6 (3)
C8—C7—H7120.0C29—C28—C27128.4 (3)
C7—C8—C3122.5 (3)C33—C28—C27112.0 (3)
C7—C8—H8118.7C28—C29—C30119.4 (4)
C3—C8—H8118.7C28—C29—H29120.3
C10—C9—N1128.7 (4)C30—C29—H29120.3
C10—C9—C14122.5 (4)C29—C30—C31120.8 (4)
N1—C9—C14108.7 (3)C29—C30—H30119.6
C9—C10—C11116.5 (5)C31—C30—H30119.6
C9—C10—H10121.8C32—C31—C30120.3 (4)
C11—C10—H10121.8C32—C31—H31119.9
C12—C11—C10121.5 (5)C30—C31—H31119.9
C12—C11—H11119.2C31—C32—C33118.9 (4)
C10—C11—H11119.2C31—C32—H32120.6
C13—C12—C11121.6 (5)C33—C32—H32120.6
C13—C12—H12119.2C32—C33—C28121.1 (3)
C11—C12—H12119.2C32—C33—C24131.1 (3)
C12—C13—C14118.7 (5)C28—C33—C24107.8 (3)
C12—C13—H13120.7C27—C34—H34A109.5
C14—C13—H13120.7C27—C34—H34B109.5
C13—C14—C9119.1 (4)H34A—C34—H34B109.5
C13—C14—C15133.5 (4)C27—C34—H34C109.5
C9—C14—C15107.3 (3)H34A—C34—H34C109.5
C16—C15—C20118.5 (3)H34B—C34—H34C109.5
C16—C15—C14135.0 (3)C27—C35—H35A109.5
C20—C15—C14106.5 (3)C27—C35—H35B109.5
C17—C16—C15119.4 (4)H35A—C35—H35B109.5
C17—C16—H16120.3C27—C35—H35C109.5
C15—C16—H16120.3H35A—C35—H35C109.5
C16—C17—C18121.1 (4)H35B—C35—H35C109.5
C16—C17—H17119.4
C1—Si1—C3—C438.6 (3)C16—C15—C20—C191.4 (5)
C2—Si1—C3—C4158.4 (3)C14—C15—C20—C19179.9 (3)
C21—Si1—C3—C479.6 (3)C16—C15—C20—N1178.2 (3)
C1—Si1—C3—C8135.3 (3)C14—C15—C20—N10.6 (4)
C2—Si1—C3—C815.5 (4)C1—Si1—C21—C26117.7 (3)
C21—Si1—C3—C8106.5 (3)C2—Si1—C21—C26122.5 (3)
C8—C3—C4—C50.9 (6)C3—Si1—C21—C260.4 (3)
Si1—C3—C4—C5173.6 (3)C1—Si1—C21—C2259.9 (3)
C3—C4—C5—C60.5 (6)C2—Si1—C21—C2259.8 (3)
C4—C5—C6—C71.8 (6)C3—Si1—C21—C22178.0 (2)
C4—C5—C6—N1177.8 (3)C26—C21—C22—C230.0 (5)
C9—N1—C6—C772.4 (5)Si1—C21—C22—C23177.8 (2)
C20—N1—C6—C7111.5 (4)C21—C22—C23—C240.9 (5)
C9—N1—C6—C5108.1 (4)C21—C22—C23—C27177.3 (3)
C20—N1—C6—C568.0 (5)C22—C23—C24—C251.5 (5)
C5—C6—C7—C81.6 (6)C27—C23—C24—C25177.0 (3)
N1—C6—C7—C8177.9 (3)C22—C23—C24—C33179.4 (3)
C6—C7—C8—C30.2 (7)C27—C23—C24—C331.0 (3)
C4—C3—C8—C71.0 (6)C23—C24—C25—C261.1 (5)
Si1—C3—C8—C7173.1 (3)C33—C24—C25—C26178.5 (3)
C20—N1—C9—C10179.8 (3)C24—C25—C26—C210.2 (5)
C6—N1—C9—C103.2 (6)C22—C21—C26—C250.4 (5)
C20—N1—C9—C140.2 (4)Si1—C21—C26—C25177.3 (3)
C6—N1—C9—C14176.5 (3)C22—C23—C27—C28179.0 (3)
N1—C9—C10—C11179.9 (4)C24—C23—C27—C280.7 (3)
C14—C9—C10—C110.5 (5)C22—C23—C27—C3560.8 (4)
C9—C10—C11—C120.8 (7)C24—C23—C27—C35117.5 (3)
C10—C11—C12—C130.2 (8)C22—C23—C27—C3461.7 (4)
C11—C12—C13—C140.8 (7)C24—C23—C27—C34120.0 (3)
C12—C13—C14—C91.1 (6)C23—C27—C28—C29179.0 (3)
C12—C13—C14—C15179.2 (4)C35—C27—C28—C2960.5 (4)
C10—C9—C14—C130.4 (5)C34—C27—C28—C2962.2 (5)
N1—C9—C14—C13179.3 (3)C23—C27—C28—C330.2 (3)
C10—C9—C14—C15179.8 (3)C35—C27—C28—C33118.4 (3)
N1—C9—C14—C150.5 (4)C34—C27—C28—C33119.0 (3)
C13—C14—C15—C162.5 (7)C33—C28—C29—C301.5 (5)
C9—C14—C15—C16177.8 (4)C27—C28—C29—C30179.8 (3)
C13—C14—C15—C20179.1 (4)C28—C29—C30—C311.2 (6)
C9—C14—C15—C200.7 (4)C29—C30—C31—C320.0 (6)
C20—C15—C16—C171.1 (5)C30—C31—C32—C330.9 (5)
C14—C15—C16—C17179.4 (4)C31—C32—C33—C280.6 (5)
C15—C16—C17—C180.8 (6)C31—C32—C33—C24179.5 (3)
C16—C17—C18—C190.8 (6)C29—C28—C33—C320.6 (5)
C17—C18—C19—C201.0 (6)C27—C28—C33—C32179.5 (3)
C18—C19—C20—N1178.1 (3)C29—C28—C33—C24178.6 (3)
C18—C19—C20—C151.3 (5)C27—C28—C33—C240.4 (4)
C9—N1—C20—C19179.8 (3)C25—C24—C33—C322.3 (6)
C6—N1—C20—C193.5 (5)C23—C24—C33—C32179.9 (3)
C9—N1—C20—C150.3 (4)C25—C24—C33—C28176.8 (3)
C6—N1—C20—C15177.0 (3)C23—C24—C33—C280.8 (3)

Experimental details

Crystal data
Chemical formulaC35H31NSi
Mr493.70
Crystal system, space groupMonoclinic, P21/c
Temperature (K)293
a, b, c (Å)12.8008 (15), 9.5323 (11), 22.906 (3)
β (°) 92.817 (3)
V3)2791.6 (6)
Z4
Radiation typeMo Kα
µ (mm1)0.11
Crystal size (mm)0.32 × 0.25 × 0.07
Data collection
DiffractometerBruker SMART 1000 CCD area-detector
diffractometer
Absorption correctionMulti-scan
(SADABS; Sheldrick, 1996)
Tmin, Tmax0.966, 0.993
No. of measured, independent and
observed [I > 2σ(I)] reflections
28211, 6938, 2492
Rint0.105
(sin θ/λ)max1)0.667
Refinement
R[F2 > 2σ(F2)], wR(F2), S 0.059, 0.222, 0.97
No. of reflections6938
No. of parameters339
H-atom treatmentH-atom parameters constrained
Δρmax, Δρmin (e Å3)0.23, 0.22

Computer programs: SMART (Bruker, 1999), SAINT-Plus (Bruker, 1999), SHELXS97 (Sheldrick, 2008), SHELXL2014 (Sheldrick, 2015), ORTEP-3 for Windows (Farrugia, 2012).

 

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