Information card for entry 4114493

Structure parameters

• Formula: C31 H40 N2 O2
• Calculated formula: C31 H40 N2 O2
• SMILES: O=[N](C(C)(C)C)c1ccc(cc1)/C(=C/1C2CC3CC1CC(C3)C2)c1ccc([N](=O)C(C)(C)C)cc1
• 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: 6.2971 ± 0.0005 Å
• b: 11.9668 ± 0.001 Å
• c: 17.4475 ± 0.0012 Å
• α: 100.563 ± 0.003°
• β: 96.732 ± 0.003°
• γ: 94.661 ± 0.003°
• Cell volume: 1276.46 ± 0.17 ų
• Cell temperature: 25 ± 5 K
• Ambient diffraction temperature: 25 ± 5 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1031
• Residual factor for significantly intense reflections: 0.0948
• Weighted residual factors for significantly intense reflections: 0.2259
• Weighted residual factors for all reflections included in the refinement: 0.2323
• Goodness-of-fit parameter for all reflections included in the refinement: 1.249
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No