Information card for entry 4500921

Structure parameters

• Formula: C19 H20 Br4 N4 O2
• Calculated formula: C19 H20 Br4 N4 O2
• SMILES: Brc1cc(Cc2cc(Br)c(c(Br)c2)O)cc(Br)c1O.N12CN3CN(CN(C3)C1)C2
• 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: 8.0454 ± 0.0003 Å
• b: 11.2431 ± 0.0006 Å
• c: 12.4087 ± 0.0007 Å
• α: 99.128 ± 0.004°
• β: 104.349 ± 0.004°
• γ: 91.335 ± 0.004°
• Cell volume: 1071.34 ± 0.1 ų
• Cell temperature: 571 ± 2 K
• Ambient diffraction temperature: 571 ± 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: 0.0685
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0698
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 0.902
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No