Information card for entry 7219515

Structure parameters

• Chemical name: 3-Chloroisonicotinic acid
• Formula: C6 H4 Cl N O2
• Calculated formula: C6 H4 Cl N O2
• SMILES: Clc1cnccc1C(=O)O
• Title of publication: Polymorphism and solid-to-solid phase transitions of a simple organic molecule, 3-chloroisonicotinic acid
• Authors of publication: Long, Sihui; Zhou, Panpan; Parkin, Sean; Li, Tonglei
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 11
• Pages of publication: 2389
• a: 7.1603 ± 0.0002 Å
• b: 7.2376 ± 0.0002 Å
• c: 7.495 ± 0.0003 Å
• α: 63.2313 ± 0.0014°
• β: 69.7053 ± 0.0014°
• γ: 64.984 ± 0.0015°
• Cell volume: 308.331 ± 0.018 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 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: 0.0359
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No