Information card for entry 1501620

Structure parameters

• Formula: C46 H36 N6 O14
• Calculated formula: C46 H36 N6 O14
• SMILES: OCC.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.OCC
• 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: 10.7355 ± 0.001 Å
• b: 13.931 ± 0.0014 Å
• c: 14.1161 ± 0.0015 Å
• α: 90°
• β: 98.039 ± 0.006°
• γ: 90°
• Cell volume: 2090.4 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0863
• Residual factor for significantly intense reflections: 0.0665
• Weighted residual factors for significantly intense reflections: 0.1376
• Weighted residual factors for all reflections included in the refinement: 0.1422
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No