Information card for entry 7120230

Structure parameters

• Formula: C48 H35 Cl3 N2 O4
• Calculated formula: C48 H35 Cl3 N2 O4
• SMILES: c1cc(c(c(c1)C(C)C)N1C(=O)c2c3c(C1=O)ccc1c3c(cc2)c2c3c1cccc3c(cc2)c1ccc2c3c1cccc3C(=O)N(C2=O)C)C(C)C.C(Cl)(Cl)Cl
• Title of publication: Long Alkyl Side-Chains Impede Exciton Interaction in Organic Light Harvesting Crystals
• Authors of publication: Nagarajan, Kalaivanan; Gopan, Gopika; Cheriyan, Rijo T.; Hariharan, Mahesh
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 9.353 ± 0.006 Å
• b: 14.518 ± 0.011 Å
• c: 15.869 ± 0.011 Å
• α: 68.16 ± 0.02°
• β: 75.46 ± 0.03°
• γ: 83.6 ± 0.03°
• Cell volume: 1936 ± 2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.1922
• Residual factor for significantly intense reflections: 0.0998
• Weighted residual factors for significantly intense reflections: 0.2632
• Weighted residual factors for all reflections included in the refinement: 0.3237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No