Information card for entry 2234642

Structure parameters

• Chemical name: (<i>R</i>,<i>R</i>)-4,4'-dibromo-2,2'- [cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenol
• Formula: C20 H20 Br2 N2 O2
• Calculated formula: C20 H20 Br2 N2 O2
• SMILES: Brc1ccc(O)c(/C=N/[C@@H]2CCCC[C@H]2/N=C/c2c(O)ccc(Br)c2)c1
• Title of publication: A monoclinic polymorph of (<i>R</i>,<i>R</i>)-4,4'-dibromo-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenol
• Authors of publication: Ha, Kwang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1449
• a: 5.9082 ± 0.0005 Å
• b: 18.8626 ± 0.0015 Å
• c: 9.0088 ± 0.0007 Å
• α: 90°
• β: 91.867 ± 0.002°
• γ: 90°
• Cell volume: 1003.44 ± 0.14 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0765
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for significantly intense reflections: 0.0814
• Weighted residual factors for all reflections included in the refinement: 0.1083
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes