Information card for entry 4500918

Structure parameters

• Formula: C38 H46 Br8 N6 O4
• Calculated formula: C38 H46 Br8 N6 O4
• SMILES: c1(cc(cc(c1[O-])Br)Cc1cc(c([O-])c(Br)c1)Br)Br.[NH2+]1CCNCC1.[NH2+]1CC[NH2+]CC1.c1(c(cc(cc1Br)Cc1cc(c([O-])c(Br)c1)Br)Br)[O-].[NH2+]1CCNCC1
• Title of publication: Supramolecular Organic Frameworks of Brominated Bisphenol Derivatives with Organoamines
• Authors of publication: Lü, Jian; Han, Li-Wei; Lin, Jing-Xiang; Cao, Rong
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3551
• a: 12.1305 ± 0.0004 Å
• b: 12.3277 ± 0.0003 Å
• c: 15.7747 ± 0.0005 Å
• α: 90°
• β: 106.318 ± 0.004°
• γ: 90°
• Cell volume: 2263.94 ± 0.13 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1522
• Residual factor for significantly intense reflections: 0.0416
• Weighted residual factors for significantly intense reflections: 0.0595
• Weighted residual factors for all reflections included in the refinement: 0.067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No