Information card for entry 1542846

Structure parameters

• Formula: C12 H9 Cl4 N O
• Calculated formula: C12 H9 Cl4 N O
• SMILES: Clc1cc(N)ccc1.Clc1cc(O)cc(Cl)c1Cl
• 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: 6.9676 ± 0.0007 Å
• b: 21.336 ± 0.002 Å
• c: 9.1861 ± 0.001 Å
• α: 90°
• β: 99.139 ± 0.007°
• γ: 90°
• Cell volume: 1348.3 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0395
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0815
• Weighted residual factors for all reflections included in the refinement: 0.0846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No