Information card for entry 4510934

Structure parameters

• Formula: C63 H74 Br12 N12 O7
• Calculated formula: C63 H74 Br12 N12 O7
• SMILES: c1(O)c(Br)cc(cc1Br)C(c1cc(Br)c(O)c(Br)c1)(C)C.N12CN3CN(C1)CN(C2)C3.O.Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(O)c(Br)c1)(C)C.Oc1c(Br)cc(cc1Br)C(c1cc(Br)c(O)c(Br)c1)(C)C.N12CN3CN(C1)CN(C2)C3.N12CN3CN(C1)CN(C2)C3
• 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 - 3557
• a: 13.575 ± 0.0019 Å
• b: 16.7167 ± 0.0019 Å
• c: 18.585 ± 0.003 Å
• α: 64.667 ± 0.004°
• β: 81.375 ± 0.006°
• γ: 72.956 ± 0.006°
• Cell volume: 3643 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0653
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.084
• Goodness-of-fit parameter for all reflections included in the refinement: 0.809
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 4500923
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No