Information card for entry 2104714

Structure parameters

• Formula: C6 H6 Cl N O6
• Calculated formula: C6 H6 Cl N O6
• SMILES: [nH+]1cccc(c1)C(=O)O.Cl(=O)(=O)(=O)[O-]
• Title of publication: Reversible phase transition of pyridinium-3-carboxylic acid perchlorate
• Authors of publication: Ye, Heng-Yun; Chen, Li-Zhuang; Xiong, Ren-Gen
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: 387 - 395
• a: 7.4564 ± 0.001 Å
• b: 16.5261 ± 0.0018 Å
• c: 7.1282 ± 0.0008 Å
• α: 90°
• β: 79.754 ± 0.004°
• γ: 90°
• Cell volume: 864.37 ± 0.18 ų
• Cell temperature: 103 ± 5 K
• Ambient diffraction temperature: 103 ± 5 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: 0.036
• Weighted residual factors for significantly intense reflections: 0.0955
• Weighted residual factors for all reflections included in the refinement: 0.098
• 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