Information card for entry 1507511

Structure parameters

• Formula: C28 H32 N2 O3
• Calculated formula: C28 H32 N2 O3
• SMILES: N1([C@@H]2CC(=O)C[C@H]1CCC2)c1ccc(Oc2ccc(N3[C@H]4CC(=O)C[C@@H]3CCC4)cc2)cc1
• Title of publication: Twist-Dependent Electronic Coupling in an Organic Intervalence Radical Cation
• Authors of publication: Nelsen, Stephen F.; Li, Gaoquan; Konradsson, Asgeir
• Journal of publication: Organic Letters
• Year of publication: 2001
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 1583
• a: 9.3178 ± 0.0011 Å
• b: 26.18 ± 0.003 Å
• c: 9.0683 ± 0.001 Å
• α: 90°
• β: 90.272 ± 0.002°
• γ: 90°
• Cell volume: 2212.1 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.079
• Residual factor for significantly intense reflections: 0.0534
• Weighted residual factors for significantly intense reflections: 0.1318
• Weighted residual factors for all reflections included in the refinement: 0.145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No