Information card for entry 2300302

Structure parameters

• Formula: C6 H6 Cl N O6
• Calculated formula: C6 H6 Cl N O6
• SMILES: c1cc(cc[nH+]1)C(=O)O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Reversible structural phase transition of pyridinium-4-carboxylic acid perchlorate
• Authors of publication: Ye, Heng-Yun; Cai, Hong-Ling; Ge, Jia-Zeng; Xiong, Ren-Gen
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2010
• Journal volume: 43
• Journal issue: 5
• Pages of publication: 1031 - 1035
• a: 17.356 ± 0.006 Å
• b: 13.241 ± 0.003 Å
• c: 16.161 ± 0.007 Å
• α: 90°
• β: 138.055 ± 0.017°
• γ: 90°
• Cell volume: 2482.5 ± 1.7 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0394
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.1052
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No