Information card for entry 4500919

Structure parameters

• Formula: C32 H38 Br8 N2 O8
• Calculated formula: C32 H38 Br8 N2 O8
• SMILES: c1(c(cc(cc1Br)Cc1cc(c([O-])c(Br)c1)Br)Br)O.[NH2+]1CC[NH2+]CC1.OC.O.c1(c(cc(cc1Br)Cc1cc(c([O-])c(Br)c1)Br)Br)O.OC.O
• 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: 12.557 ± 0.004 Å
• b: 19.349 ± 0.005 Å
• c: 8.173 ± 0.003 Å
• α: 90°
• β: 97.837 ± 0.004°
• γ: 90°
• Cell volume: 1967.2 ± 1.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0515
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.095
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No