Information card for entry 7218146

Structure parameters

• Formula: C9 H8 Br2 N2 O2
• Calculated formula: C9 H9 Br2 N2 O2
• 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: 8.1803 ± 0.0008 Å
• b: 8.7685 ± 0.0007 Å
• c: 8.9983 ± 0.001 Å
• α: 115.443 ± 0.01°
• β: 102.074 ± 0.009°
• γ: 91.498 ± 0.008°
• Cell volume: 565.01 ± 0.11 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: 0.05
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.08
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No