Information card for entry 1501621

Structure parameters

• Formula: C48 H38 N8 O14
• Calculated formula: C48 H38 N8 O14
• SMILES: O=N(=O)c1ccc(c2c(c(c(c(c2c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)c2ccc(N(=O)=O)cc2)cc1.O=CN(C)C.O=CN(C)C
• Title of publication: The potential of intermolecular N/O interactions of nitro groups in crystal engineering, as revealed by structures of hexakis(4-nitrophenyl)benzene
• Authors of publication: Eric Gagnon; Thierry Maris; Kenneth E. Maly; James D. Wuest
• Journal of publication: Tetrahedron
• Year of publication: 2007
• Journal volume: 63
• Pages of publication: 6603 - 6613
• a: 11.6772 ± 0.0013 Å
• b: 17.9809 ± 0.0019 Å
• c: 11.9334 ± 0.0013 Å
• α: 90°
• β: 116.183 ± 0.006°
• γ: 90°
• Cell volume: 2248.5 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0838
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1329
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No