Information card for entry 2222811

Structure parameters

• Common name: 3146
• Chemical name: 1,4-Bis(4-nitrostyryl)benzene
• Formula: C22 H16 N2 O4
• Calculated formula: C22 H16 N2 O4
• SMILES: N(=O)(=O)c1ccc(cc1)/C=C/c1ccc(/C=C/c2ccc(cc2)N(=O)=O)cc1
• Title of publication: 1,4-Bis(4-nitrostyryl)benzene
• Authors of publication: Pham, Phuong-Truc T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1806
• a: 7.4689 ± 0.0012 Å
• b: 16.615 ± 0.003 Å
• c: 7.3917 ± 0.0012 Å
• α: 90°
• β: 108.824 ± 0.003°
• γ: 90°
• Cell volume: 868.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0573
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.1013
• Weighted residual factors for all reflections included in the refinement: 0.1159
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes