Information card for entry 2225310

Structure parameters

• Chemical name: 6,6'-Dimethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenol monohydrate
• Formula: C24 H26 N2 O5
• Calculated formula: C24 H26 N2 O5
• SMILES: Oc1c(OC)cccc1/C=N/c1cc(c(cc1/N=C/c1cccc(OC)c1O)C)C.O
• Title of publication: 6,6'-Dimethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenol monohydrate
• Authors of publication: Kargar, Hadi; Kia, Reza; Ullah Khan, Islam; Sahraei, Atefeh
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 3
• Pages of publication: o539
• a: 8.7431 ± 0.0005 Å
• b: 10.3049 ± 0.0006 Å
• c: 13.6614 ± 0.0007 Å
• α: 69.556 ± 0.003°
• β: 83.846 ± 0.003°
• γ: 70.28 ± 0.003°
• Cell volume: 1085.6 ± 0.11 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1033
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1158
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes