Information card for entry 4114489

Structure parameters

• Formula: C32 H41 N2 O2
• Calculated formula: C32 H40.5 N2 O2
• 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: 12.865 ± 0.003 Å
• b: 14.483 ± 0.003 Å
• c: 16.875 ± 0.004 Å
• α: 108.424 ± 0.003°
• β: 91.425 ± 0.004°
• γ: 108.159 ± 0.003°
• Cell volume: 2807.8 ± 1.1 ų
• Cell temperature: 118 ± 2 K
• Ambient diffraction temperature: 118 ± 2 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: 0.1045
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for significantly intense reflections: 0.206
• Weighted residual factors for all reflections included in the refinement: 0.2282
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No