Information card for entry 7219517

Structure parameters

• 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: 3.6779 ± 0.0001 Å
• b: 6.9371 ± 0.0001 Å
• c: 7.0372 ± 0.0002 Å
• α: 61.6975 ± 0.0014°
• β: 80.0002 ± 0.0012°
• γ: 89.5122 ± 0.0012°
• Cell volume: 155.117 ± 0.007 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0165
• Residual factor for significantly intense reflections: 0.0164
• Weighted residual factors for significantly intense reflections: 0.0461
• Weighted residual factors for all reflections included in the refinement: 0.0461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No