Information card for entry 2015509

Structure parameters

• Chemical name: 3,5-dichloro-4-cyano-benzoic acid
• Formula: C8 H3 Cl2 N O2
• Calculated formula: C8 H3 Cl2 N O2
• SMILES: c1(cc(c(c(c1)Cl)C#N)Cl)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: 7.3429 ± 0.0018 Å
• b: 10.378 ± 0.003 Å
• c: 11.826 ± 0.003 Å
• α: 90°
• β: 112.22 ± 0.01°
• γ: 90°
• Cell volume: 834.3 ± 0.4 ų
• Cell temperature: 174 ± 2 K
• Ambient diffraction temperature: 174 ± 2 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: 0.027
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for significantly intense reflections: 0.07
• Weighted residual factors for all reflections included in the refinement: 0.075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes