Information card for entry 1542845

Structure parameters

• Formula: C12 H9 Cl4 N O
• Calculated formula: C12 H9 Cl4 N O
• SMILES: Clc1c(Cl)cc(O)cc1Cl.Clc1ccc(N)cc1
• Title of publication: Aniline‒phenol recognition: from solution through supramolecular synthons to cocrystals
• Authors of publication: Mukherjee, Arijit; Dixit, Karuna; Sarma, Siddhartha P.; Desiraju, Gautam R.
• Journal of publication: IUCrJ
• Year of publication: 2014
• Journal volume: 1
• Journal issue: 4
• Pages of publication: 228 - 239
• a: 7.0243 ± 0.0014 Å
• b: 9.4152 ± 0.0018 Å
• c: 10.928 ± 0.002 Å
• α: 82.75 ± 0.006°
• β: 79.147 ± 0.006°
• γ: 76.703 ± 0.005°
• Cell volume: 688.2 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0417
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0836
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No