Information card for entry 1571594

Structure parameters

• Formula: C36 H28 N O2 S2
• Calculated formula: C36 H26 N O2 S2
• SMILES: s1c(ccc1c1sccc1)c1c2c3c(c4c5c6c(C(=O)N(C(=O)c6ccc5c3cc1)CCCCCC)cc4)ccc2
• 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: 7.3852 ± 0.0005 Å
• b: 11.7473 ± 0.0008 Å
• c: 16.5975 ± 0.0011 Å
• α: 83.044 ± 0.002°
• β: 84.88 ± 0.002°
• γ: 77.501 ± 0.002°
• Cell volume: 1392.51 ± 0.16 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 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: 0.3126
• Residual factor for significantly intense reflections: 0.1849
• Weighted residual factors for significantly intense reflections: 0.4237
• Weighted residual factors for all reflections included in the refinement: 0.5209
• Goodness-of-fit parameter for all reflections included in the refinement: 1.509
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No