Information card for entry 7132647

Structure parameters

• Formula: C40 H29 Cl2 N3 O S
• Calculated formula: C40 H29 Cl2 N3 O S
• SMILES: S1c2c(N(c3ccccc3)c3c1cccc3)ccc(c2)C1=NC(c2ccccc2)(C(=O)N1c1ccccc1)c1ccccc1.ClCCl
• 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: 10.8035 ± 0.0015 Å
• b: 11.2186 ± 0.0015 Å
• c: 15.653 ± 0.002 Å
• α: 69.437 ± 0.002°
• β: 83.85 ± 0.002°
• γ: 70.803 ± 0.002°
• Cell volume: 1677.4 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0633
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1426
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No