Information card for entry 7206924

Structure parameters

• Formula: C8 H6 Cl2 O2
• Calculated formula: C8 H6 Cl2 O2
• SMILES: Clc1c(CC(=O)O)cccc1Cl
• Title of publication: Crystal structure of a hybrid salt‒cocrystal and its resolution by preferential crystallization: ((±)trans-N,N′-dibenzyldiaminocyclohexane)(2,3-dichlorophenylacetic acid)4
• Authors of publication: Mahieux, Julien; Gonella, Silvia; Sanselme, Morgane; Coquerel, Gérard
• Journal of publication: CrystEngComm
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 1
• Pages of publication: 103
• a: 4.8955 ± 0.0005 Å
• b: 12.3245 ± 0.0012 Å
• c: 14.503 ± 0.0014 Å
• α: 90°
• β: 94.27 ± 0.002°
• γ: 90°
• Cell volume: 872.6 ± 0.15 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.0542
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for significantly intense reflections: 0.1307
• Weighted residual factors for all reflections included in the refinement: 0.1362
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No