Information card for entry 2221432

Structure parameters

• Chemical name: 6,6'-Diethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenol‒ethanol‒water (1/1/1)
• Formula: C28 H36 N2 O6
• Calculated formula: C28 H36 N2 O6
• SMILES: Oc1c(OCC)cccc1/C=N/c1cc(c(cc1/N=C/c1cccc(OCC)c1O)C)C.OCC.O
• Title of publication: 6,6'-Diethoxy-2,2'-[4,5-dimethyl-<i>o</i>-phenylenebis(nitrilomethylidyne)]diphenol‒ethanol‒water (1/1/1)
• Authors of publication: Kargar, Hadi; Kia, Reza; Jamshidvand, Arezoo; Fun, Hoong-Kun
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 4
• Pages of publication: o776 - o777
• a: 9.5095 ± 0.0005 Å
• b: 25.6633 ± 0.0012 Å
• c: 10.7766 ± 0.0005 Å
• α: 90°
• β: 99.177 ± 0.002°
• γ: 90°
• Cell volume: 2596.3 ± 0.2 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.1311
• Residual factor for significantly intense reflections: 0.0659
• Weighted residual factors for significantly intense reflections: 0.1347
• Weighted residual factors for all reflections included in the refinement: 0.1596
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes