Information card for entry 7206923

Structure parameters

• Formula: C52 H50 Cl8 N2 O8
• Calculated formula: C52 H50 Cl8 N2 O8
• SMILES: c1c(CC(=O)O)c(c(cc1)Cl)Cl.c1(c(cccc1CC(=O)[O-])Cl)Cl.c1ccccc1C[NH2+][C@@H]1CCCC[C@H]1[NH2+]Cc1ccccc1.c1(c(cccc1CC(=O)O)Cl)Cl.c1(c(cccc1CC(=O)[O-])Cl)Cl
• 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: 25.444 ± 0.002 Å
• b: 8.0222 ± 0.0007 Å
• c: 13.4912 ± 0.0012 Å
• α: 90°
• β: 106.518 ± 0.001°
• γ: 90°
• Cell volume: 2640.1 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0739
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1713
• Weighted residual factors for all reflections included in the refinement: 0.1802
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No