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The crystal structure of (tri­methyl­silyl)­acetyl­ene, C5H10Si, (I), has been determined at 150 K. In space group P21, there are three independent mol­ecules in the asymmetric unit.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536802010875/cf6185sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536802010875/cf6185Isup2.hkl
Contains datablock I

CCDC reference: 189910

Key indicators

  • Single-crystal X-ray study
  • T = 150 K
  • Mean [sigma](C-C) = 0.009 Å
  • R factor = 0.096
  • wR factor = 0.273
  • Data-to-parameter ratio = 20.1

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry


Amber Alert Alert Level B:
DIFMX_01 Alert B The maximum difference density is > 0.1*ZMAX*1.00 _refine_diff_density_max given = 1.532 Test value = 1.400
Yellow Alert Alert Level C:
DIFMX_02 Alert C The minimum difference density is > 0.1*ZMAX*0.75 The relevant atom site should be identified. RFACR_01 Alert C The value of the weighted R factor is > 0.25 Weighted R factor given 0.273 General Notes
REFLT_03 From the CIF: _diffrn_reflns_theta_max 27.46 From the CIF: _reflns_number_total 3566 Count of symmetry unique reflns 2706 Completeness (_total/calc) 131.78% TEST3: Check Friedels for noncentro structure Estimate of Friedel pairs measured 860 Fraction of Friedel pairs measured 0.318 Are heavy atom types Z>Si present yes WARNING: Large fraction of Friedel related reflns may be needed to determine absolute structure
0 Alert Level A = Potentially serious problem
1 Alert Level B = Potential problem
2 Alert Level C = Please check

Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: HKL SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL DENZO and SCALEPACK; program(s) used to solve structure: SIR92 (Altomare et al., 1994); program(s) used to refine structure: SHELXL97 (Sheldrick, 1997); molecular graphics: XP (Sheldrick, 1993); software used to prepare material for publication: SHELXL97.

(I) top
Crystal data top
C5H10SiDx = 0.912 Mg m3
Mr = 98.22Melting point: 265 K
Monoclinic, P21Mo Kα radiation, λ = 0.7107 Å
a = 10.868 (2) ÅCell parameters from 16948 reflections
b = 5.742 (1) Åθ = 1.0–27.5°
c = 17.190 (2) ŵ = 0.21 mm1
β = 91.31 (1)°T = 150 K
V = 1072.4 (3) Å3Cylinder, colourless
Z = 60.15 mm (radius)
F(000) = 324
Data collection top
Nonius KappaCCD
diffractometer
2955 reflections with I > 2σ(I)
Radiation source: fine-focus sealed tubeRint = 0.069
Graphite monochromatorθmax = 27.5°, θmin = 3.6°
Thin–slice ω and φ scansh = 139
5343 measured reflectionsk = 57
3566 independent reflectionsl = 2122
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)] = 0.096H-atom parameters constrained
wR(F2) = 0.273 w = 1/[σ2(Fo2) + (0.1617P)2 + 1.4254P]
where P = (Fo2 + 2Fc2)/3
S = 1.04(Δ/σ)max < 0.001
3566 reflectionsΔρmax = 1.53 e Å3
177 parametersΔρmin = 0.52 e Å3
25 restraintsAbsolute structure: Flack (1983), 860 Friedel pairs
Primary atom site location: structure-invariant direct methodsAbsolute structure parameter: 0.1 (4)
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
Si1A0.77397 (12)0.2544 (3)0.59596 (8)0.0386 (4)
C1A0.6713 (6)0.0708 (11)0.6558 (4)0.0554 (16)
H1AA0.72120.02070.69290.106 (7)*
H1AB0.62390.03460.62180.106 (7)*
H1AC0.61490.17090.68430.106 (7)*
C2A0.8694 (6)0.0753 (12)0.5309 (4)0.0584 (17)
H2AA0.90330.05770.55990.106 (7)*
H2AB0.93690.17020.51120.106 (7)*
H2AC0.81840.01880.48700.106 (7)*
C3A0.8712 (7)0.4445 (13)0.6599 (4)0.072 (2)
H3AA0.91670.34830.69780.106 (7)*
H3AB0.81860.55430.68750.106 (7)*
H3AC0.92940.53110.62820.106 (7)*
C4A0.6767 (5)0.4434 (10)0.5356 (3)0.0428 (13)
C5A0.6078 (6)0.5668 (11)0.4989 (4)0.0495 (15)
H5A0.55320.66460.46980.085 (15)*
Si1B0.27337 (12)0.2583 (3)0.73718 (8)0.0388 (4)
C1B0.1643 (6)0.0761 (12)0.6804 (4)0.0560 (16)
H1BA0.20910.01210.64130.106 (7)*
H1BB0.12310.03230.71540.106 (7)*
H1BC0.10280.17580.65450.106 (7)*
C2B0.3760 (6)0.0761 (13)0.7980 (4)0.0606 (18)
H2BA0.44140.01220.76600.106 (7)*
H2BB0.41250.17070.84000.106 (7)*
H2BC0.32870.05190.82030.106 (7)*
C3B0.3628 (7)0.4493 (13)0.6718 (4)0.072 (2)
H3BA0.40600.35320.63410.106 (7)*
H3BB0.30660.55590.64420.106 (7)*
H3BC0.42280.53930.70280.106 (7)*
C4B0.1828 (5)0.4429 (10)0.8016 (3)0.0420 (13)
C5B0.1204 (6)0.5687 (12)0.8398 (4)0.0606 (17)
H5B0.07090.66860.87000.085 (15)*
Si1C0.73769 (14)0.2579 (3)0.92845 (8)0.0456 (4)
C1C0.6347 (7)0.0704 (13)0.9848 (4)0.0638 (19)
H1CA0.57890.16781.01480.106 (7)*
H1CB0.68390.02751.02030.106 (7)*
H1CC0.58650.02880.94910.106 (7)*
C2C0.8319 (7)0.4425 (13)0.9946 (4)0.0652 (19)
H2CA0.77800.52761.02960.106 (7)*
H2CB0.87920.55360.96410.106 (7)*
H2CC0.88850.34421.02540.106 (7)*
C3C0.6474 (7)0.4375 (14)0.8580 (4)0.067 (2)
H3CA0.58760.53170.88600.106 (7)*
H3CB0.60380.33550.82090.106 (7)*
H3CC0.70300.54020.82990.106 (7)*
C4C0.8390 (6)0.0638 (11)0.8740 (4)0.0522 (16)
C5C0.9011 (7)0.0681 (13)0.8393 (4)0.0643 (19)
H5C0.95080.17380.81140.085 (15)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
Si1A0.0366 (8)0.0334 (8)0.0456 (7)0.0001 (12)0.0055 (5)0.0035 (9)
C1A0.064 (4)0.047 (4)0.056 (3)0.004 (3)0.009 (3)0.001 (3)
C2A0.046 (4)0.051 (4)0.078 (4)0.008 (3)0.010 (3)0.012 (4)
C3A0.076 (5)0.054 (4)0.085 (5)0.012 (4)0.035 (4)0.012 (4)
C4A0.033 (3)0.043 (3)0.052 (3)0.006 (3)0.003 (2)0.008 (3)
C5A0.044 (3)0.039 (3)0.064 (3)0.006 (3)0.016 (3)0.003 (3)
Si1B0.0314 (7)0.0350 (9)0.0500 (7)0.0001 (11)0.0011 (5)0.0012 (9)
C1B0.051 (4)0.059 (4)0.058 (4)0.002 (3)0.012 (3)0.003 (3)
C2B0.052 (4)0.060 (4)0.070 (4)0.007 (4)0.006 (3)0.004 (4)
C3B0.088 (6)0.048 (4)0.081 (5)0.015 (4)0.042 (4)0.007 (4)
C4B0.034 (3)0.039 (3)0.053 (3)0.001 (3)0.001 (2)0.003 (3)
C5B0.054 (4)0.050 (4)0.078 (4)0.000 (3)0.011 (3)0.003 (3)
Si1C0.0543 (10)0.0375 (9)0.0449 (7)0.0076 (10)0.0018 (6)0.0007 (9)
C1C0.061 (5)0.060 (4)0.071 (4)0.004 (4)0.019 (4)0.002 (4)
C2C0.065 (5)0.057 (4)0.073 (4)0.003 (4)0.014 (4)0.006 (4)
C3C0.069 (5)0.079 (5)0.052 (3)0.026 (4)0.008 (3)0.010 (4)
C4C0.052 (4)0.052 (4)0.052 (3)0.009 (3)0.009 (3)0.007 (3)
C5C0.058 (4)0.058 (4)0.077 (4)0.011 (4)0.008 (4)0.003 (4)
Geometric parameters (Å, º) top
Si1A—C4A1.823 (5)C2B—H2BB0.980
Si1A—C2A1.854 (6)C2B—H2BC0.980
Si1A—C3A1.861 (6)C3B—H3BA0.980
Si1A—C1A1.862 (6)C3B—H3BB0.980
C1A—H1AA0.980C3B—H3BC0.980
C1A—H1AB0.980C4B—C5B1.197 (8)
C1A—H1AC0.980C5B—H5B0.950
C2A—H2AA0.980Si1C—C4C1.837 (6)
C2A—H2AB0.980Si1C—C1C1.844 (6)
C2A—H2AC0.980Si1C—C2C1.848 (6)
C3A—H3AA0.980Si1C—C3C1.854 (6)
C3A—H3AB0.980C1C—H1CA0.980
C3A—H3AC0.980C1C—H1CB0.980
C4A—C5A1.200 (7)C1C—H1CC0.980
C5A—H5A0.950C2C—H2CA0.980
Si1B—C4B1.836 (6)C2C—H2CB0.980
Si1B—C2B1.838 (6)C2C—H2CC0.980
Si1B—C1B1.843 (6)C3C—H3CA0.980
Si1B—C3B1.860 (6)C3C—H3CB0.980
C1B—H1BA0.980C3C—H3CC0.980
C1B—H1BB0.980C4C—C5C1.185 (8)
C1B—H1BC0.980C5C—H5C0.950
C2B—H2BA0.980
C4A—Si1A—C2A108.1 (3)Si1B—C2B—H2BB109.5
C4A—Si1A—C3A107.5 (3)H2BA—C2B—H2BB109.5
C2A—Si1A—C3A111.4 (3)Si1B—C2B—H2BC109.5
C4A—Si1A—C1A107.8 (3)H2BA—C2B—H2BC109.5
C2A—Si1A—C1A111.7 (3)H2BB—C2B—H2BC109.5
C3A—Si1A—C1A110.2 (3)Si1B—C3B—H3BA109.5
Si1A—C1A—H1AA109.5Si1B—C3B—H3BB109.5
Si1A—C1A—H1AB109.5H3BA—C3B—H3BB109.5
H1AA—C1A—H1AB109.5Si1B—C3B—H3BC109.5
Si1A—C1A—H1AC109.5H3BA—C3B—H3BC109.5
H1AA—C1A—H1AC109.5H3BB—C3B—H3BC109.5
H1AB—C1A—H1AC109.5C5B—C4B—Si1B176.1 (6)
Si1A—C2A—H2AA109.5C4B—C5B—H5B180.0
Si1A—C2A—H2AB109.5C4C—Si1C—C1C106.9 (4)
H2AA—C2A—H2AB109.5C4C—Si1C—C2C109.4 (3)
Si1A—C2A—H2AC109.5C1C—Si1C—C2C110.3 (3)
H2AA—C2A—H2AC109.5C4C—Si1C—C3C108.6 (3)
H2AB—C2A—H2AC109.5C1C—Si1C—C3C110.4 (4)
Si1A—C3A—H3AA109.5C2C—Si1C—C3C111.1 (4)
Si1A—C3A—H3AB109.5Si1C—C1C—H1CA109.5
H3AA—C3A—H3AB109.5Si1C—C1C—H1CB109.5
Si1A—C3A—H3AC109.5H1CA—C1C—H1CB109.5
H3AA—C3A—H3AC109.5Si1C—C1C—H1CC109.5
H3AB—C3A—H3AC109.5H1CA—C1C—H1CC109.5
C5A—C4A—Si1A176.4 (6)H1CB—C1C—H1CC109.5
C4A—C5A—H5A180.0Si1C—C2C—H2CA109.5
C4B—Si1B—C2B108.2 (3)Si1C—C2C—H2CB109.5
C4B—Si1B—C1B107.4 (3)H2CA—C2C—H2CB109.5
C2B—Si1B—C1B110.6 (3)Si1C—C2C—H2CC109.5
C4B—Si1B—C3B108.6 (3)H2CA—C2C—H2CC109.5
C2B—Si1B—C3B111.1 (4)H2CB—C2C—H2CC109.5
C1B—Si1B—C3B110.7 (3)Si1C—C3C—H3CA109.5
Si1B—C1B—H1BA109.5Si1C—C3C—H3CB109.5
Si1B—C1B—H1BB109.5H3CA—C3C—H3CB109.5
H1BA—C1B—H1BB109.5Si1C—C3C—H3CC109.5
Si1B—C1B—H1BC109.5H3CA—C3C—H3CC109.5
H1BA—C1B—H1BC109.5H3CB—C3C—H3CC109.5
H1BB—C1B—H1BC109.5C5C—C4C—Si1C177.5 (7)
Si1B—C2B—H2BA109.5C4C—C5C—H5C180.0
 

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