Information card for entry 1501617

Structure parameters

• Formula: C70 H80 N6 O26
• Calculated formula: C70 H80 N6 O26
• 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.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
• 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: 11.533 ± 0.002 Å
• b: 13.037 ± 0.003 Å
• c: 14.014 ± 0.003 Å
• α: 105.1 ± 0.03°
• β: 108.37 ± 0.03°
• γ: 110.42 ± 0.03°
• Cell volume: 1703.7 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No