Information card for entry 7218140

Structure parameters

• Formula: C14 H7 Br4 N3 O4
• Calculated formula: C14 H7 Br4 N3 O4
• 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: 11.5626 ± 0.0005 Å
• b: 13.4148 ± 0.0004 Å
• c: 11.3223 ± 0.0005 Å
• α: 90°
• β: 100.498 ± 0.005°
• γ: 90°
• Cell volume: 1726.8 ± 0.12 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: 0.0621
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.068
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No