Information card for entry 2018824

Structure parameters

• Chemical name: 1,4-Diethylbenzene
• Formula: C10 H14
• Calculated formula: C10 H14
• SMILES: CCc1ccc(cc1)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: 9.0919 ± 0.0009 Å
• b: 6.0956 ± 0.0006 Å
• c: 8.9673 ± 0.0009 Å
• α: 90°
• β: 114.986 ± 0.004°
• γ: 90°
• Cell volume: 450.46 ± 0.08 ų
• Cell temperature: 220 K
• Ambient diffraction temperature: 220 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0993
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.2391
• Weighted residual factors for all reflections included in the refinement: 0.2771
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes