Information card for entry 4114492

Structure parameters

• Formula: C33 H34 N2 O2
• Calculated formula: C33 H34 N2 O2
• SMILES: [N](=O)(C(C)(C)C)c1ccc(cc1)C1(c2ccc([N](=O)C(C)(C)C)cc2)c2ccccc2c2ccccc12
• Title of publication: Mechanisms of Exchange Modulation in Trimethylenemethane-type Biradicals: The Roles of Conformation and Spin Density
• Authors of publication: David A. Shultz; Rosario M. Fico; Hyoyoung Lee; Jeff W. Kampf; Kristin Kirschbaum; A. Alan Pinkerton; Paul D. Boyle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 15426 - 15432
• a: 12.087 ± 0.005 Å
• b: 19.74 ± 0.009 Å
• c: 23.655 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5644 ± 4 ų
• Cell temperature: 158 ± 2 K
• Ambient diffraction temperature: 158 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.101
• Residual factor for significantly intense reflections: 0.0718
• Weighted residual factors for significantly intense reflections: 0.1737
• Weighted residual factors for all reflections included in the refinement: 0.1896
• Goodness-of-fit parameter for all reflections included in the refinement: 0.966
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No