Information card for entry 2238739

Structure parameters

• Chemical name: 6,6'-Diethoxy-2,2'-[4-methyl-1,2-phenylenebis(nitrilomethanylylidene)]diphenol acetonitrile monosolvate
• Formula: C27 H29 N3 O4
• Calculated formula: C27 H29 N3 O4
• SMILES: CCOc1cccc(c1O)/C=N/c1cc(C)ccc1/N=C/c1cccc(c1O)OCC.CC#N
• Title of publication: 6,6'-Diethoxy-2,2'-[4-methyl-1,2-phenylenebis(nitrilomethanylylidene)]diphenol acetonitrile monosolvate
• Authors of publication: Li, Lei; Zeng, Suyuan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 11
• Pages of publication: o1714
• a: 11.58 ± 0.003 Å
• b: 24.999 ± 0.007 Å
• c: 8.995 ± 0.003 Å
• α: 90°
• β: 106.891 ± 0.006°
• γ: 90°
• Cell volume: 2491.6 ± 1.3 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: 0.2566
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1708
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No