Information card for entry 1558093

Structure parameters

• Formula: C45 H44 N2 O4
• Calculated formula: C45 H44 N2 O4
• SMILES: O=C1N(C(=O)c2c3c4c(c5c6c7c(cc5)C(=O)N(C(=O)c7ccc6c4ccc13)C(CCCCCC)CCCCCC)cc2)Cc1cc(ccc1)C
• Title of publication: Safeguarding long-lived excitons from excimer traps in H-aggregated dye-assemblies.
• Authors of publication: Samanta, Samaresh; Ray, Subir Kumar; Deolka, Shubham; Saha, Sudipta; K R, Pradeep; Bhowal, Rohit; Ghosh, Nirmalya; Chaudhuri, Debangshu
• Journal of publication: Chemical science
• Year of publication: 2020
• Journal volume: 11
• Journal issue: 22
• Pages of publication: 5710 - 5715
• a: 27.3782 ± 0.0016 Å
• b: 16.4038 ± 0.0006 Å
• c: 8.0743 ± 0.0004 Å
• α: 90°
• β: 96.106 ± 0.005°
• γ: 90°
• Cell volume: 3605.6 ± 0.3 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 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: 0.1536
• Residual factor for significantly intense reflections: 0.0831
• Weighted residual factors for significantly intense reflections: 0.2492
• Weighted residual factors for all reflections included in the refinement: 0.3254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No