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The crystal structure of the title compound, C28H26, in the monoclinic space group C2/c has a columnar packing arrangement with a 7.20 Å axis, a feature common to several tetra­phenyl­methanes.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S0108270100006090/qa0285sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S0108270100006090/qa0285Isup2.hkl
Contains datablock I

CCDC reference: 146096

Computing details top

Data collection: CAD-4 Software (Enraf-Nonius, 1989); cell refinement: CAD-4 Software; data reduction: Xtal3.5 (Hall et al., 1995); program(s) used to solve structure: SHELXS97 (Sheldrick, 1997); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); software used to prepare material for publication: SHELXL97.

tris-(4-Tolyl)phenylmethane top
Crystal data top
C28H26Dx = 1.135 Mg m3
Mr = 362.49Melting point: 552 K K
Monoclinic, C2/cMo Kα radiation, λ = 0.71073 Å
a = 17.843 (4) ÅCell parameters from 25 reflections
b = 7.2015 (14) Åθ = 1.5–27.5°
c = 33.176 (7) ŵ = 0.06 mm1
β = 95.59 (3)°T = 293 K
V = 4242.6 (15) Å3Needle, colourless
Z = 80.6 × 0.4 × 0.36 mm
F(000) = 1552
Data collection top
Enraf-Nonius CAD-4
diffractometer
θmax = 27.5°, θmin = 2.3°
ω scansh = 2323
9332 measured reflectionsk = 90
4864 independent reflectionsl = 4243
3098 reflections with I > 2σ(I)3 standard reflections every 100 reflections
Rint = 0.019 intensity decay: none
Refinement top
Refinement on F2Secondary atom site location: difference Fourier map
Least-squares matrix: fullHydrogen site location: inferred from neighbouring sites
R[F2 > 2σ(F2)] = 0.057H-atom parameters constrained
wR(F2) = 0.173 w = 1/[σ2(Fo2) + (0.0705P)2 + 1.0945P]
where P = (Fo2 + 2Fc2)/3
S = 1.15(Δ/σ)max < 0.001
4864 reflectionsΔρmax = 0.20 e Å3
254 parametersΔρmin = 0.15 e Å3
0 restraintsExtinction correction: SHELXL97, Fc*=kFc[1+0.001xFc2λ3/sin(2θ)]-1/4
Primary atom site location: structure-invariant direct methodsExtinction coefficient: 0.0007 (3)
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.

Refinement. Refinement of F2 against ALL reflections. The weighted R-factor wR and goodness of fit S are based on F2, conventional R-factors R are based on F, with F set to zero for negative F2. The threshold expression of F2 > σ(F2) is used only for calculating R-factors(gt) etc. and is not relevant to the choice of reflections for refinement. R-factors based on F2 are statistically about twice as large as those based on F, and R- factors based on ALL data will be even larger.

Fractional atomic coordinates and isotropic or equivalent isotropic displacement parameters (Å2) top
xyzUiso*/Ueq
C10.22663 (9)0.1089 (2)0.11482 (5)0.0396 (4)
C20.26932 (10)0.2376 (3)0.14675 (5)0.0410 (4)
C30.31078 (10)0.3850 (3)0.13363 (6)0.0466 (4)
H3A0.31240.40300.10600.056*
C40.34960 (10)0.5053 (3)0.16032 (6)0.0508 (5)
H4A0.37700.60190.15030.061*
C50.34849 (12)0.4849 (3)0.20180 (6)0.0571 (5)
C60.30719 (13)0.3392 (3)0.21488 (6)0.0642 (6)
H6A0.30530.32220.24250.077*
C70.26835 (12)0.2172 (3)0.18813 (6)0.0523 (5)
H7A0.24120.12010.19820.063*
C80.38940 (16)0.6203 (4)0.23101 (8)0.0943 (9)
H8A0.38260.58450.25830.142*
H8B0.36950.74290.22590.142*
H8C0.44210.61960.22730.142*
C90.17197 (10)0.0209 (2)0.13484 (5)0.0411 (4)
C100.20125 (11)0.1697 (3)0.15813 (5)0.0463 (5)
H10A0.25310.18830.16110.056*
C110.15583 (12)0.2899 (3)0.17683 (6)0.0522 (5)
H11A0.17770.38690.19230.063*
C120.07833 (13)0.2701 (3)0.17315 (6)0.0580 (5)
C130.04916 (12)0.1235 (3)0.14997 (7)0.0636 (6)
H13A0.00270.10630.14680.076*
C140.09446 (11)0.0011 (3)0.13120 (6)0.0530 (5)
H14A0.07240.09620.11590.064*
C150.02844 (16)0.4037 (4)0.19316 (9)0.0930 (9)
H15A0.02330.36780.18720.140*
H15B0.04130.40150.22190.140*
H15C0.03550.52680.18310.140*
C160.28245 (9)0.0183 (2)0.09485 (5)0.0396 (4)
C170.25489 (11)0.1614 (3)0.06934 (5)0.0462 (4)
H17A0.20310.17550.06390.055*
C180.30207 (11)0.2826 (3)0.05194 (6)0.0496 (5)
H18A0.28150.37540.03480.060*
C190.37964 (11)0.2686 (3)0.05962 (6)0.0494 (5)
C200.40728 (11)0.1276 (3)0.08489 (6)0.0529 (5)
H20A0.45910.11490.09060.063*
C210.36010 (10)0.0042 (3)0.10210 (6)0.0474 (5)
H21A0.38090.08990.11880.057*
C220.43148 (13)0.4037 (3)0.04155 (7)0.0704 (6)
H22A0.48280.37220.05020.106*
H22B0.42350.39770.01250.106*
H22C0.42120.52720.05040.106*
C230.18313 (9)0.2378 (2)0.08326 (5)0.0410 (4)
C240.14130 (10)0.3841 (3)0.09727 (6)0.0489 (5)
H24A0.14040.40060.12500.059*
C250.10141 (11)0.5046 (3)0.07104 (7)0.0564 (5)
H25A0.07370.60030.08120.068*
C260.10232 (12)0.4840 (3)0.02989 (7)0.0628 (6)
H26A0.07510.56470.01210.075*
C270.14388 (12)0.3429 (3)0.01539 (6)0.0625 (6)
H27A0.14530.32870.01240.075*
C280.18381 (11)0.2212 (3)0.04189 (6)0.0514 (5)
H28A0.21160.12630.03150.062*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0366 (8)0.0446 (9)0.0377 (8)0.0010 (8)0.0042 (7)0.0017 (8)
C20.0380 (9)0.0454 (10)0.0394 (9)0.0040 (8)0.0025 (7)0.0013 (8)
C30.0450 (10)0.0501 (11)0.0446 (10)0.0008 (9)0.0037 (8)0.0005 (8)
C40.0401 (10)0.0462 (10)0.0654 (13)0.0002 (8)0.0018 (9)0.0028 (9)
C50.0512 (12)0.0607 (13)0.0568 (12)0.0011 (10)0.0074 (9)0.0094 (10)
C60.0733 (15)0.0758 (15)0.0414 (11)0.0066 (13)0.0053 (10)0.0040 (10)
C70.0594 (12)0.0550 (12)0.0420 (10)0.0076 (10)0.0034 (9)0.0034 (9)
C80.0895 (19)0.102 (2)0.0867 (19)0.0257 (17)0.0159 (15)0.0253 (17)
C90.0406 (9)0.0450 (10)0.0382 (9)0.0000 (8)0.0070 (7)0.0030 (8)
C100.0437 (10)0.0481 (11)0.0476 (10)0.0033 (8)0.0070 (8)0.0003 (9)
C110.0650 (13)0.0488 (11)0.0435 (10)0.0027 (10)0.0090 (9)0.0013 (9)
C120.0608 (13)0.0646 (13)0.0511 (11)0.0110 (11)0.0174 (10)0.0031 (10)
C130.0439 (11)0.0783 (16)0.0704 (14)0.0008 (11)0.0150 (10)0.0065 (12)
C140.0407 (10)0.0593 (12)0.0595 (12)0.0029 (9)0.0072 (8)0.0066 (10)
C150.0853 (18)0.107 (2)0.0908 (19)0.0271 (17)0.0270 (15)0.0243 (17)
C160.0394 (9)0.0439 (10)0.0359 (9)0.0000 (8)0.0056 (7)0.0031 (7)
C170.0419 (10)0.0505 (11)0.0464 (10)0.0035 (8)0.0046 (8)0.0001 (9)
C180.0578 (12)0.0463 (11)0.0450 (10)0.0013 (9)0.0063 (9)0.0040 (9)
C190.0542 (11)0.0477 (11)0.0476 (10)0.0053 (9)0.0126 (9)0.0052 (9)
C200.0393 (10)0.0598 (12)0.0603 (12)0.0031 (9)0.0083 (9)0.0002 (10)
C210.0431 (10)0.0495 (11)0.0495 (10)0.0029 (9)0.0043 (8)0.0041 (9)
C220.0708 (15)0.0666 (14)0.0760 (15)0.0173 (12)0.0182 (12)0.0060 (12)
C230.0370 (9)0.0439 (10)0.0419 (9)0.0039 (8)0.0024 (7)0.0018 (8)
C240.0471 (11)0.0480 (11)0.0512 (11)0.0021 (9)0.0027 (8)0.0015 (9)
C250.0461 (11)0.0475 (11)0.0750 (14)0.0013 (9)0.0032 (10)0.0087 (10)
C260.0535 (12)0.0646 (14)0.0682 (14)0.0006 (11)0.0040 (10)0.0228 (12)
C270.0643 (13)0.0763 (15)0.0457 (11)0.0040 (12)0.0010 (10)0.0146 (11)
C280.0520 (11)0.0581 (12)0.0441 (10)0.0002 (9)0.0045 (8)0.0031 (9)
Geometric parameters (Å, º) top
C1—C91.546 (2)C12—C151.508 (3)
C1—C161.549 (2)C13—C141.384 (3)
C1—C231.550 (2)C16—C211.387 (2)
C1—C21.551 (2)C16—C171.392 (2)
C2—C71.382 (2)C17—C181.378 (3)
C2—C31.388 (3)C18—C191.386 (3)
C3—C41.377 (3)C19—C201.377 (3)
C4—C51.386 (3)C19—C221.506 (3)
C5—C61.376 (3)C20—C211.385 (3)
C5—C81.512 (3)C23—C281.379 (2)
C6—C71.386 (3)C23—C241.397 (3)
C9—C141.384 (2)C24—C251.377 (3)
C9—C101.393 (3)C25—C261.375 (3)
C10—C111.374 (3)C26—C271.373 (3)
C11—C121.384 (3)C27—C281.388 (3)
C12—C131.378 (3)
C9—C1—C16106.58 (14)C13—C12—C15121.8 (2)
C9—C1—C23110.90 (13)C11—C12—C15121.5 (2)
C16—C1—C23111.47 (13)C12—C13—C14122.3 (2)
C9—C1—C2110.87 (14)C9—C14—C13121.16 (19)
C16—C1—C2110.61 (13)C21—C16—C17116.57 (16)
C23—C1—C2106.48 (14)C21—C16—C1123.79 (16)
C7—C2—C3116.83 (17)C17—C16—C1119.59 (15)
C7—C2—C1124.19 (16)C18—C17—C16121.97 (17)
C3—C2—C1118.98 (15)C17—C18—C19121.11 (18)
C4—C3—C2122.00 (18)C20—C19—C18117.22 (18)
C3—C4—C5121.13 (19)C20—C19—C22121.39 (19)
C6—C5—C4116.98 (18)C18—C19—C22121.38 (19)
C6—C5—C8122.0 (2)C19—C20—C21121.88 (18)
C4—C5—C8121.0 (2)C20—C21—C16121.25 (18)
C5—C6—C7122.08 (19)C28—C23—C24116.96 (17)
C2—C7—C6120.97 (19)C28—C23—C1124.61 (16)
C14—C9—C10116.44 (17)C24—C23—C1118.42 (15)
C14—C9—C1124.55 (16)C25—C24—C23121.69 (19)
C10—C9—C1119.01 (15)C26—C25—C24120.3 (2)
C11—C10—C9121.96 (18)C27—C26—C25119.1 (2)
C10—C11—C12121.54 (19)C26—C27—C28120.5 (2)
C13—C12—C11116.64 (18)C23—C28—C27121.5 (2)
 

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