Information card for entry 2236148

Structure parameters

• Chemical name: 10-(Prop-1-yn-1-yl)-10<i>H</i>-phenothiazine
• Formula: C15 H11 N S
• Calculated formula: C15 H11 N S
• SMILES: CC#CN1c2ccccc2Sc2c1cccc2
• Title of publication: 10-(Prop-1-yn-1-yl)-10<i>H</i>-phenothiazine
• Authors of publication: Umezono, Satoru; Okuno, Tsunehisa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 9
• Pages of publication: o2790
• a: 14.717 ± 0.006 Å
• b: 10.631 ± 0.004 Å
• c: 7.375 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1153.9 ± 0.8 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0261
• Residual factor for significantly intense reflections: 0.0252
• Weighted residual factors for significantly intense reflections: 0.0637
• Weighted residual factors for all reflections included in the refinement: 0.0645
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes