Information card for entry 1554091

Structure parameters

• Formula: C42 H36 N2 O2
• Calculated formula: C42 H36 N2 O2
• SMILES: c1(ccccc1)N(c1ccccc1)c1ccc(cc1)c1ccc2c3c1cccc3C(=O)N(C2=O)c1c(cccc1C(C)C)C(C)C
• Title of publication: Self-Assembled Donor‒Acceptor Trefoils: Long-Lived Charge Separated State through Aggregation
• Authors of publication: Mallia, Ajith R.; Hariharan, Mahesh
• Journal of publication: The Journal of Physical Chemistry C
• Year of publication: 2017
• Journal volume: 121
• Journal issue: 9
• Pages of publication: 4778
• a: 23.1475 ± 0.0013 Å
• b: 23.1475 ± 0.0013 Å
• c: 12.6145 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6758.9 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 86
• Hermann-Mauguin space group symbol: P 42/n :2
• Hall space group symbol: -P 4bc
• Residual factor for all reflections: 0.1729
• Residual factor for significantly intense reflections: 0.0958
• Weighted residual factors for significantly intense reflections: 0.2612
• Weighted residual factors for all reflections included in the refinement: 0.3552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No