Information card for entry 7218143

Structure parameters

• Formula: C32 H16 Br4 N6 O8
• Calculated formula: C32 H16 Br4 N6 O8
• SMILES: O=N(=O)c1c2c(nccc2)c2ncccc2c1.O=N(=O)c1c2c(nccc2)c2ncccc2c1.Brc1c(Br)c(c(Br)c(Br)c1C(=O)O)C(=O)O
• Title of publication: Investigation of Hydrogen Bonding Patterns in A Series of Multi-component Molecular Solids Formed by Tetrabromoterephthalic Acid with Selected N-heterocycles
• Authors of publication: Wang, Lei; Hu, Yanjing; Xu, Wenyan; pang, Yanyan; Liu, Faqian; Yang, Yu
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 17.4367 ± 0.0005 Å
• b: 11.5949 ± 0.0002 Å
• c: 18.1466 ± 0.0011 Å
• α: 90°
• β: 121.166 ± 0.003°
• γ: 90°
• Cell volume: 3139.3 ± 0.2 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: 0.0722
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No