Information card for entry 1544402

Structure parameters

• Chemical name: (<i>E</i>)-4-(Benzo[<i>d</i>]thiazol-2-yl)-<i>N</i>-(pyridin-3-ylmethylidene)aniline hemihydrate
• Formula: C19 H14 N3 O0.5 S
• Calculated formula: C19 H14 N3 O0.5 S
• SMILES: s1c2c(nc1c1ccc(/N=C/c3cccnc3)cc1)cccc2.O
• Title of publication: (<i>E</i>)-4-(Benzo[<i>d</i>]thiazol-2-yl)-<i>N</i>-(pyridin-3-ylmethylidene)aniline hemihydrate
• Authors of publication: Hong, Li; Xin, Zhang
• Journal of publication: IUCrData
• Year of publication: 2016
• Journal volume: 1
• Journal issue: 10
• Pages of publication: x161608
• a: 34.026 ± 0.005 Å
• b: 10.447 ± 0.005 Å
• c: 8.967 ± 0.005 Å
• α: 90 ± 0.005°
• β: 97.601 ± 0.005°
• γ: 90 ± 0.005°
• Cell volume: 3159 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0409
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.1309
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes