Information card for entry 4500920

Structure parameters

• Formula: C32 H30 Br8 N2 O5
• Calculated formula: C32 H30 Br8 N2 O5
• SMILES: Brc1c(O)c(Br)cc(c1)Cc1cc(Br)c(O)c(Br)c1.[NH+]12CCN(CC1)CC2.O.Oc1c(Br)cc(cc1Br)Cc1cc(Br)c([O-])c(Br)c1
• 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: 13.9298 ± 0.0005 Å
• b: 15.3719 ± 0.0005 Å
• c: 17.7673 ± 0.0008 Å
• α: 90°
• β: 105.553 ± 0.004°
• γ: 90°
• Cell volume: 3665.2 ± 0.3 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: 0.109
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0689
• Weighted residual factors for all reflections included in the refinement: 0.091
• Goodness-of-fit parameter for all reflections included in the refinement: 0.574
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No