Information card for entry 2211928

Structure parameters

• Chemical name: 6-chloronicotinic acid
• Formula: C6 H4 Cl N O2
• Calculated formula: C6 H4 Cl N O2
• SMILES: Clc1ccc(cn1)C(=O)O
• Title of publication: 6-Chloronicotinic acid
• Authors of publication: Long, Sihui; Siegler, Maxime; Li, Tonglei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 1
• Pages of publication: o279 - o281
• a: 3.741 ± 0.001 Å
• b: 5.761 ± 0.001 Å
• c: 14.737 ± 0.004 Å
• α: 90.13 ± 0.01°
• β: 90.75 ± 0.01°
• γ: 103.17 ± 0.01°
• Cell volume: 309.23 ± 0.13 ų
• Cell temperature: 90 ± 0.2 K
• Ambient diffraction temperature: 90 ± 0.2 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: 0.0287
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0669
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes