Information card for entry 2015508

Structure parameters

• Chemical name: 3,5-dichloro-4-cyanobenzoic acid
• Formula: C8 H3 Cl2 N O2
• Calculated formula: C8 H3 Cl2 N O2
• SMILES: Clc1cc(cc(Cl)c1C#N)C(=O)O
• Title of publication: 3,5-Dichloro-4-cyanobenzoic acid: two polymorphs and the 0.25-hydrate, exhibiting two-dimensional ribbons and nets involving hydrogen-bonding and intermolecular Cl···N interactions
• Authors of publication: Britton, Doyle
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 8
• Pages of publication: o510 - o514
• a: 4.8859 ± 0.0017 Å
• b: 11.658 ± 0.004 Å
• c: 15.891 ± 0.006 Å
• α: 88.39 ± 0.01°
• β: 84.79 ± 0.01°
• γ: 81.23 ± 0.01°
• Cell volume: 890.8 ± 0.6 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 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: 0.071
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.13
• Weighted residual factors for all reflections included in the refinement: 0.136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.15
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes