Information card for entry 2018825

Structure parameters

• Chemical name: 1,2-Diethylbenzene
• Formula: C10 H14
• Calculated formula: C10 H14
• SMILES: CCc1ccccc1CC
• 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: 13.556 ± 0.003 Å
• b: 15.931 ± 0.003 Å
• c: 7.7562 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1675 ± 0.6 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 2
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0353
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0906
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes