Information card for entry 1567693

Structure parameters

• Chemical name: 10-[(4-Nitrophenyl)ethynyl]-10<i>H</i>-phenothiazine
• Formula: C20 H12 N2 O2 S
• Calculated formula: C20 H12 N2 O2 S
• SMILES: S1c2c(N(c3c1cccc3)C#Cc1ccc(N(=O)=O)cc1)cccc2
• Title of publication: 10-[(4-Nitrophenyl)ethynyl]-10<i>H</i>-phenothiazine
• Authors of publication: Okuno, Tsunehisa; Doi, Ikue
• Journal of publication: IUCrData
• Year of publication: 2022
• Journal volume: 7
• Journal issue: 9
• Pages of publication: x220942
• a: 8.1891 ± 0.0015 Å
• b: 8.2417 ± 0.0015 Å
• c: 12.813 ± 0.003 Å
• α: 81.632 ± 0.009°
• β: 81.394 ± 0.01°
• γ: 66.649 ± 0.008°
• Cell volume: 781.5 ± 0.3 ų
• Cell temperature: 93 K
• Ambient diffraction temperature: 93 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: 0.0476
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No