Information card for entry 1571595

Structure parameters

• Formula: C39 H29 N O2 S2
• Calculated formula: C40 N O2 S2
• Title of publication: Sulphur-atom positional engineering in perylenimide: structure-property relationships and H-aggregation directed type-I photodynamic therapy.
• Authors of publication: Khatun, Mst Nasima; Nandy, Satyendu; Roy, Hirakjyoti; Ghosh, Siddhartha Sankar; Kumar, Sachin; Iyer, Parameswar Krishnan
• Journal of publication: Chemical science
• Year of publication: 2024
• Journal volume: 15
• Journal issue: 24
• Pages of publication: 9298 - 9317
• a: 8.766 ± 0.006 Å
• b: 11.916 ± 0.008 Å
• c: 15.464 ± 0.011 Å
• α: 101.43 ± 0.02°
• β: 92.94 ± 0.02°
• γ: 111.2 ± 0.02°
• Cell volume: 1462.7 ± 1.8 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.3389
• Residual factor for significantly intense reflections: 0.1608
• Weighted residual factors for significantly intense reflections: 0.3439
• Weighted residual factors for all reflections included in the refinement: 0.4551
• Goodness-of-fit parameter for all reflections included in the refinement: 1.798
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No