Information card for entry 7131465

Structure parameters

• Formula: C6 H6 Cl N O2
• Calculated formula: C6 H6 Cl N O2
• SMILES: [Cl-].OC(=O)c1ccc[nH+]c1
• 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: 7.1749 ± 0.0003 Å
• b: 6.6728 ± 0.0003 Å
• c: 7.4888 ± 0.0003 Å
• α: 90°
• β: 99.545 ± 0.004°
• γ: 90°
• Cell volume: 353.58 ± 0.03 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0316
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0809
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No