Information card for entry 7218147

Structure parameters

• Formula: C28 H10 Br8 N4 O8
• Calculated formula: C28 H12 Br8 N4 O8
• SMILES: c1(c(c(Br)c(c(c1Br)Br)C(=O)[O-])Br)C(=O)[O-].c1(c(Br)c(c(c(Br)c1C(=O)O)Br)C(=O)O)Br.[nH+]1ccc(C#N)cc1.[nH+]1ccc(C#N)cc1
• 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: 8.899 ± 0.0005 Å
• b: 9.0236 ± 0.0007 Å
• c: 12.0472 ± 0.0008 Å
• α: 105.18 ± 0.007°
• β: 109.306 ± 0.006°
• γ: 96.573 ± 0.006°
• Cell volume: 859.41 ± 0.12 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: 0.0868
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No