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The crystal structure of styrene, C8H8, has been determined at 120 (2) K following in situ crystal growth from the liquid. Mol­ecules crystallize in the orthorhombic space group Pbcn and contains intermolecular C—H...π interactions, with both the phenyl ring and the alkene unit acting as acceptors.

Supporting information

cif

Crystallographic Information File (CIF) https://doi.org/10.1107/S1600536801019195/cf6127sup1.cif
Contains datablocks global, I

hkl

Structure factor file (CIF format) https://doi.org/10.1107/S1600536801019195/cf6127Isup2.hkl
Contains datablock I

CCDC reference: 177215

Key indicators

  • Single-crystal X-ray study
  • T = 120 K
  • Mean [sigma](C-C) = 0.002 Å
  • R factor = 0.038
  • wR factor = 0.100
  • Data-to-parameter ratio = 13.4

checkCIF results

No syntax errors found

ADDSYM reports no extra symmetry








Computing details top

Data collection: COLLECT (Nonius, 1998); cell refinement: HKL, SCALEPACK (Otwinowski & Minor, 1997); data reduction: HKL, DENZO (Otwinowski & Minor, 1997) 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) and CAMERON (Watkin et al., 1996); software used to prepare material for publication: SHELXL97.

Styrene top
Crystal data top
C8H8Dx = 1.100 Mg m3
Mr = 104.14Melting point: 242 K
Orthorhombic, PbcnMo Kα radiation, λ = 0.7107 Å
a = 15.6898 (6) ÅCell parameters from 4669 reflections
b = 10.5854 (4) Åθ = 1.0–27.5°
c = 7.5745 (2) ŵ = 0.06 mm1
V = 1257.99 (8) Å3T = 120 K
Z = 8Cylinder, colourless
F(000) = 4480.15 mm (radius)
Data collection top
Nonius KappaCCD
diffractometer
Rint = 0.020
Radiation source: fine-focus sealed tubeθmax = 27.4°, θmin = 3.6°
Thin–slice ω and φ scansh = 2020
2559 measured reflectionsk = 1313
1411 independent reflectionsl = 99
1111 reflections with I > 2σ(I)
Refinement top
Refinement on F2Primary atom site location: structure-invariant direct methods
Least-squares matrix: fullSecondary atom site location: difference Fourier map
R[F2 > 2σ(F2)] = 0.038Hydrogen site location: difference Fourier map
wR(F2) = 0.100All H-atom parameters refined
S = 1.06 w = 1/[σ2(Fo2) + (0.0488P)2 + 0.1803P]
where P = (Fo2 + 2Fc2)/3
1411 reflections(Δ/σ)max < 0.001
105 parametersΔρmax = 0.14 e Å3
0 restraintsΔρmin = 0.14 e Å3
Special details top

Experimental. Crystal grown in situ in a 0.3 mm Lindemann tube at ca 220 K.

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
C10.73539 (6)0.14843 (9)0.06363 (12)0.0279 (2)
C20.67816 (7)0.24001 (10)0.12281 (13)0.0319 (3)
H20.6993 (7)0.3088 (10)0.1979 (15)0.040 (3)*
C30.59281 (7)0.23632 (10)0.07546 (14)0.0342 (3)
H30.5524 (8)0.3035 (11)0.1194 (15)0.043 (3)*
C40.56301 (7)0.14089 (10)0.03352 (13)0.0349 (3)
H40.5009 (9)0.1370 (10)0.0649 (15)0.045 (3)*
C50.61904 (7)0.04872 (10)0.09343 (13)0.0339 (3)
H50.5988 (7)0.0204 (11)0.1713 (17)0.044 (3)*
C60.70412 (7)0.05179 (9)0.04508 (13)0.0306 (3)
H60.7441 (7)0.0152 (12)0.0879 (14)0.038 (3)*
C70.82548 (7)0.15667 (10)0.11697 (14)0.0356 (3)
H70.8381 (7)0.2230 (12)0.2019 (18)0.052 (3)*
C80.88888 (8)0.08554 (12)0.06109 (17)0.0443 (3)
H8A0.8807 (9)0.0176 (15)0.0296 (19)0.058 (4)*
H8B0.9479 (9)0.0991 (12)0.1040 (17)0.054 (4)*
Atomic displacement parameters (Å2) top
U11U22U33U12U13U23
C10.0310 (5)0.0302 (5)0.0226 (4)0.0044 (4)0.0010 (3)0.0032 (4)
C20.0374 (6)0.0312 (5)0.0271 (5)0.0048 (4)0.0003 (4)0.0028 (4)
C30.0345 (6)0.0355 (6)0.0325 (5)0.0015 (4)0.0047 (4)0.0037 (4)
C40.0292 (6)0.0425 (6)0.0330 (5)0.0078 (4)0.0005 (4)0.0070 (4)
C50.0383 (6)0.0345 (6)0.0289 (5)0.0120 (4)0.0005 (4)0.0008 (4)
C60.0351 (6)0.0297 (5)0.0270 (5)0.0030 (4)0.0029 (4)0.0007 (4)
C70.0345 (6)0.0394 (6)0.0329 (5)0.0065 (5)0.0036 (4)0.0005 (4)
C80.0327 (6)0.0471 (7)0.0532 (7)0.0019 (5)0.0029 (5)0.0059 (6)
Geometric parameters (Å, º) top
C1—C21.3954 (14)C4—H41.004 (14)
C1—C61.4018 (14)C5—C61.3845 (15)
C1—C71.4727 (14)C5—H50.992 (13)
C2—C31.3868 (15)C6—H61.000 (12)
C2—H20.982 (12)C7—C81.3175 (16)
C3—C41.3858 (15)C7—H70.973 (14)
C3—H31.009 (12)C8—H8A1.003 (16)
C4—C51.3895 (16)C8—H8B0.992 (14)
C2—C1—C6118.06 (9)C6—C5—C4120.47 (10)
C2—C1—C7119.23 (9)C6—C5—H5118.9 (7)
C6—C1—C7122.71 (9)C4—C5—H5120.6 (7)
C3—C2—C1121.24 (10)C5—C6—C1120.66 (10)
C3—C2—H2119.8 (6)C5—C6—H6120.1 (7)
C1—C2—H2119.0 (6)C1—C6—H6119.2 (7)
C4—C3—C2120.02 (10)C8—C7—C1127.06 (11)
C4—C3—H3119.9 (7)C8—C7—H7118.1 (7)
C2—C3—H3120.1 (7)C1—C7—H7114.8 (7)
C3—C4—C5119.54 (10)C7—C8—H8A122.2 (8)
C3—C4—H4119.9 (7)C7—C8—H8B121.2 (7)
C5—C4—H4120.5 (7)H8A—C8—H8B116.6 (11)
C6—C1—C2—C30.21 (14)C4—C5—C6—C10.61 (15)
C7—C1—C2—C3179.77 (9)C2—C1—C6—C50.72 (14)
C1—C2—C3—C40.42 (15)C7—C1—C6—C5179.26 (9)
C2—C3—C4—C50.54 (15)C2—C1—C7—C8173.49 (11)
C3—C4—C5—C60.03 (15)C6—C1—C7—C86.49 (17)
 

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