Information card for entry 2238017

Structure parameters

• Chemical name: 2-Methyl-3-(10<i>H</i>-phenothiazin-10-yl)buta-1,3-diene-1,1,4,4-tetracarbonitrile
• Formula: C21 H11 N5 S
• Calculated formula: C21 H11 N5 S
• SMILES: S1c2c(N(c3c1cccc3)C(=C(C#N)C#N)C(=C(C#N)C#N)C)cccc2
• Title of publication: 2-Methyl-3-(10<i>H</i>-phenothiazin-10-yl)buta-1,3-diene-1,1,4,4-tetracarbonitrile
• Authors of publication: Okuno, Tsunehisa; Iwahashi, Hirokazu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 5
• Pages of publication: o665
• a: 10.217 ± 0.003 Å
• b: 7.848 ± 0.003 Å
• c: 11.369 ± 0.003 Å
• α: 90°
• β: 97.316 ± 0.004°
• γ: 90°
• Cell volume: 904.2 ± 0.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 4
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for significantly intense reflections: 0.0317
• Weighted residual factors for all reflections included in the refinement: 0.0778
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes