Information card for entry 2235409

Structure parameters

• Chemical name: 10-(6-Hydroxyhexa-2,4-diyn-1-yl)-10<i>H</i>-phenothiazine 5-oxide
• Formula: C18 H13 N O2 S
• Calculated formula: C18 H13 N O2 S
• SMILES: S1(=O)c2c(N(c3c1cccc3)CC#CC#CCO)cccc2
• Title of publication: 10-(6-Hydroxyhexa-2,4-diyn-1-yl)-10<i>H</i>-phenothiazine 5-oxide
• Authors of publication: Tabata, Hideyuki; Okuno, Tsunehisa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 7
• Pages of publication: o2214
• a: 16.797 ± 0.005 Å
• b: 10.197 ± 0.003 Å
• c: 17.664 ± 0.005 Å
• α: 90°
• β: 94.934 ± 0.005°
• γ: 90°
• Cell volume: 3014.3 ± 1.5 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for all reflections included in the refinement: 0.1348
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes