Information card for entry 8105304

Structure parameters

• Chemical name: rac-<i>trans</i>-<i>N</i>,<i>N</i>'-bis(3-bromo-5-chlorosalicylidene)-1,2-\ cyclohexanediamine
• Formula: C20 H18 Br2 Cl2 N2 O2
• Calculated formula: C20 H18 Br2 Cl2 N2 O2
• SMILES: Brc1c(O)c(cc(Cl)c1)/C=N/[C@@H]1CCCC[C@H]1/N=C/c1cc(Cl)cc(Br)c1O.Brc1c(O)c(cc(Cl)c1)/C=N/[C@H]1CCCC[C@@H]1/N=C/c1cc(Cl)cc(Br)c1O
• Title of publication: Crystal structure of rac-trans-N,N′-bis(3-bromo-5-chlorosalicylidene)-1,2-cyclohexanediamine, C20H18Br2Cl2N2O2
• Authors of publication: Jiang, Fang; Xu, Yan; Ma, Xun; Li, Jiayi; Wu, Qiong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2020
• Journal volume: 235
• Journal issue: 4
• Pages of publication: 845 - 846
• a: 10.6105 ± 0.0008 Å
• b: 17.1664 ± 0.0009 Å
• c: 11.9848 ± 0.0009 Å
• α: 90°
• β: 97.682 ± 0.003°
• γ: 90°
• Cell volume: 2163.4 ± 0.3 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0579
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.0644
• Weighted residual factors for all reflections included in the refinement: 0.0823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No