Information card for entry 2239917

Structure parameters

• Common name: BPTZCNCOOH
• Chemical name: (<i>E</i>)-2-Cyano-3-(12-methyl-12<i>H</i>-benzo[<i>b</i>]phenothiazin-11-yl)acrylic acid
• Formula: C21 H14 N2 O2 S
• Calculated formula: C21 H14 N2 O2 S
• SMILES: c1cccc2Sc3c(c(c4ccccc4c3)/C=C(C(=O)O)\C#N)N(c12)C
• Title of publication: Crystal structure of (<i>E</i>)-2-cyano-3-(12-methyl-12<i>H</i>-benzo[<i>b</i>]phenothiazin-11-yl)acrylic acid
• Authors of publication: Watanabe, Motonori; Ishihara, Tatsumi
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 9
• Pages of publication: o1026 - o1027
• a: 6.7915 ± 0.0017 Å
• b: 9.196 ± 0.003 Å
• c: 13.941 ± 0.003 Å
• α: 95.831 ± 0.013°
• β: 101.214 ± 0.01°
• γ: 90.85 ± 0.015°
• Cell volume: 849.1 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes