Information card for entry 4129566

Structure parameters

• Formula: C21 H17 N O3
• Calculated formula: C21 H17 N O3
• SMILES: c12c3C(=O)N(C(=O)c2cccc1c(cc3)c1ccccc1)CCCO
• Title of publication: Nonparallel Stacks of Donor and Acceptor Chromophores Evade Geminate Charge Recombination.
• Authors of publication: Mallia, Ajith R.; Salini, P. S.; Hariharan, Mahesh
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 50
• Pages of publication: 15604 - 15607
• a: 23.723 Å
• b: 9.233 Å
• c: 15.182 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3325.38 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1154
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.2037
• Weighted residual factors for all reflections included in the refinement: 0.2558
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No