Information card for entry 4129568

Structure parameters

• Formula: C15 H13 N O3
• Calculated formula: C15 H13 N O3
• SMILES: c12c3cccc1cccc2C(=O)N(C3=O)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: 4.8045 ± 0.0002 Å
• b: 25.7786 ± 0.001 Å
• c: 9.8034 ± 0.0004 Å
• α: 90°
• β: 95.38 ± 0.002°
• γ: 90°
• Cell volume: 1208.83 ± 0.08 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0526
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.1191
• Weighted residual factors for all reflections included in the refinement: 0.134
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No