Information card for entry 1501616

Structure parameters

• Formula: C84 H66 N6 O12
• Calculated formula: C84 H66 N6 O12
• 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: 11.1911 ± 0.0009 Å
• b: 13.9932 ± 0.0011 Å
• c: 24.378 ± 0.002 Å
• α: 84.436 ± 0.005°
• β: 83.004 ± 0.005°
• γ: 68.693 ± 0.005°
• Cell volume: 3524.4 ± 0.5 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: 0.0734
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1447
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No