Information card for entry 2015568

Structure parameters

• Chemical name: 4-dimethyamino-β-ethyl-β-nitrostyrene
• Formula: C12 H16 N2 O2
• Calculated formula: C12 H16 N2 O2
• SMILES: O=N(=O)/C(=C/c1ccc(N(C)C)cc1)CC
• Title of publication: 4-Dimethylamino-β-nitrostyrene and 4-dimethylamino-β-ethyl-β-nitrostyrene at 100 K
• Authors of publication: Hamdellou, Lamine; Hernandez, Olivier; Meinnel, Jean
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o557 - o560
• a: 5.9641 ± 0.0001 Å
• b: 8.4492 ± 0.0001 Å
• c: 23.14 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1166.07 ± 0.03 ų
• Cell temperature: 100 ± 1 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1289
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for all reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.039
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1373
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes