Information card for entry 7132646

Structure parameters

• Formula: C39 H27 N3 O
• Calculated formula: C39 H27 N3 O
• Title of publication: Sulphur-induced structural rearrangement in the self-sensitization photo-oxidation behaviour of phenothiazine-imidazole molecules.
• Authors of publication: Chen, Jianai; Wang, Haiyang; Yu, Yue; Liu, Jin; Zhao, Fengyi; Li, Weijun; Dong, Yujie
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2024
• Journal volume: 60
• Journal issue: 14
• Pages of publication: 1888 - 1891
• a: 14.239 ± 0.002 Å
• b: 8.5693 ± 0.0012 Å
• c: 23.345 ± 0.003 Å
• α: 90°
• β: 102.743 ± 0.003°
• γ: 90°
• Cell volume: 2778.4 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1423
• Residual factor for significantly intense reflections: 0.0585
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1305
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No