Information card for entry 2239074

Structure parameters

• Chemical name: (±)-<i>trans</i>-6,6'-Diethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenol monohydrate
• Formula: C24 H32 N2 O5
• Calculated formula: C24 H32 N2 O5
• SMILES: CCOc1cccc(c1O)/C=N/[C@@H]1CCCC[C@@H]1/N=C/c1cccc(c1O)OCC.O
• Title of publication: (±)-<i>trans</i>-6,6'-Diethoxy-2,2'-[cyclohexane-1,2-diylbis(nitrilomethanylylidene)]diphenol monohydrate
• Authors of publication: Mohan, Nithya; Sreejith, S. S.; Sithambaresan, M.; Kurup, M. R. Prathapachandra
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 2
• Pages of publication: o182 - o183
• a: 9.8241 ± 0.0018 Å
• b: 11.6975 ± 0.0019 Å
• c: 21.881 ± 0.004 Å
• α: 90°
• β: 111.144 ± 0.008°
• γ: 90°
• Cell volume: 2345.2 ± 0.7 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: 0.1503
• Residual factor for significantly intense reflections: 0.0683
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1904
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes