Information card for entry 2221734

Structure parameters

• Chemical name: 3,3',5,5'-Tetranitrobiphenyl
• Formula: C12 H6 N4 O8
• Calculated formula: C12 H6 N4 O8
• SMILES: c1(cc(cc(c1)N(=O)=O)N(=O)=O)c1cc(cc(c1)N(=O)=O)N(=O)=O
• Title of publication: 3,3',5,5'-Tetranitrobiphenyl
• Authors of publication: Hammond, N.; Carvalho, P.; Wu, Y.; Avery, M. A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1052 - o1053
• a: 10.0683 ± 0.0001 Å
• b: 15.464 ± 0.0002 Å
• c: 16.3436 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2544.64 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes