Information card for entry 7131467

Structure parameters

• Formula: C12 H12 Br2 N2 O4
• Calculated formula: C12 H12 Br2 N2 O4
• Title of publication: Nicotinic acid bromide: a simple organic salt optical-electrical ferroelastic with high <i>T</i>_c.
• Authors of publication: Li, Jie; Zhang, Tie; Lun, Meng-Meng; Su, Chang-Yuan; Zhang, Zhi-Xu; Huang, Pei-Zhi; Zhang, Yi; Teri, Gele; Fu, Da-Wei
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• Journal volume: 59
• Journal issue: 31
• Pages of publication: 4644 - 4647
• a: 7.07 ± 0.0007 Å
• b: 7.4103 ± 0.0006 Å
• c: 7.5264 ± 0.0007 Å
• α: 79.944 ± 0.007°
• β: 86.365 ± 0.007°
• γ: 68.488 ± 0.008°
• Cell volume: 361.21 ± 0.06 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: 0.1065
• Residual factor for significantly intense reflections: 0.0902
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No