Information card for entry 7056447

Structure parameters

• Formula: C9 H7 Br N4
• Calculated formula: C9 H7 Br N4
• SMILES: Brc1ccc(/C=N/n2cnnc2)cc1
• Title of publication: Halogen-bonding contacts determining the crystal structure and fluorescence properties of organic salts
• Authors of publication: Wang, Jin-Wen; Chen, Chen; Li, Yao-Jia; Luo, Yang-Hui; Sun, Baiwang
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 17
• Pages of publication: 9444 - 9452
• a: 4.281 ± 0.0009 Å
• b: 11.572 ± 0.002 Å
• c: 19.146 ± 0.004 Å
• α: 90°
• β: 93.49 ± 0.03°
• γ: 90°
• Cell volume: 946.7 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1221
• Residual factor for significantly intense reflections: 0.0546
• Weighted residual factors for significantly intense reflections: 0.0903
• Weighted residual factors for all reflections included in the refinement: 0.1055
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No