Information card for entry 2018826

Structure parameters

• Common name: ethyl benzene
• Chemical name: Ethylbenzene
• Formula: C8 H10
• Calculated formula: C8 H10
• SMILES: c1(ccccc1)CC
• Title of publication: The low-melting compounds 1,4-diethyl-, 1,2-diethyl- and ethylbenzene
• Authors of publication: Yufit, Dmitry S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: 273 - 276
• a: 5.6138 ± 0.0005 Å
• b: 14.97 ± 0.001 Å
• c: 8.0481 ± 0.001 Å
• α: 90°
• β: 102.18 ± 0.02°
• γ: 90°
• Cell volume: 661.13 ± 0.12 ų
• Cell temperature: 160 ± 2 K
• Ambient diffraction temperature: 160 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1094
• Weighted residual factors for all reflections included in the refinement: 0.1168
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes