Information card for entry 7218145

Structure parameters

• Formula: C34 H22 Br12 N4 O12
• Calculated formula: C34 H22 Br12 N4 O12
• SMILES: c1(c(Br)c(c(c(Br)c1C(=O)[O-])Br)C(=O)[O-])Br.c1(c(Br)c(Br)c(c(Br)c1Br)C(=O)O)C(=O)O.[nH]1c([nH+]cc1C)C.Brc1c(c(Br)c(c(c1Br)C(=O)O)Br)C(=O)O.[nH]1c([nH+]cc1C)C
• 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: 9.0669 ± 0.0004 Å
• b: 11.1569 ± 0.0004 Å
• c: 12.8684 ± 0.0004 Å
• α: 106.546 ± 0.003°
• β: 106.524 ± 0.004°
• γ: 100.289 ± 0.004°
• Cell volume: 1147.58 ± 0.09 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: 0.0543
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No