Information card for entry 1571593

Structure parameters

• Formula: C34 H27 N O2
• Calculated formula: C34 H27 N O2
• SMILES: O=C1N(C(=O)c2c3c4c(c5c6c(c4ccc13)cccc6c(c1ccccc1)cc5)cc2)CCCCCC
• 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: 17.6473 ± 0.0009 Å
• b: 7.5383 ± 0.0004 Å
• c: 18.6063 ± 0.0009 Å
• α: 89.999 ± 0.002°
• β: 94.196 ± 0.002°
• γ: 90.014 ± 0.002°
• Cell volume: 2468.6 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1893
• Residual factor for significantly intense reflections: 0.0774
• Weighted residual factors for significantly intense reflections: 0.1928
• Weighted residual factors for all reflections included in the refinement: 0.2532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No