Information card for entry 7120233

Structure parameters

• Formula: C54 H48 N2 O4
• Calculated formula: C54 H48 N2 O4
• SMILES: c12ccc3c4c1c(ccc4c1cccc4c(ccc3c14)c1ccc3c4c1cccc4C(=O)N(C3=O)CCCCCCCC)C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C
• 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: 9.168 ± 0.0006 Å
• b: 12.8426 ± 0.0007 Å
• c: 18.3287 ± 0.001 Å
• α: 84.994 ± 0.003°
• β: 88.536 ± 0.003°
• γ: 79.486 ± 0.003°
• Cell volume: 2113.6 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.177
• Residual factor for significantly intense reflections: 0.0679
• Weighted residual factors for significantly intense reflections: 0.198
• Weighted residual factors for all reflections included in the refinement: 0.2815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No