Information card for entry 4116993

Structure parameters

• Formula: C73 H81 B2 N5
• Calculated formula: C73 H81 B2 N5
• SMILES: C12[C@H]3[C@H]4CC[C@@H]([C@H]3C([C@H]3[C@H]5CC[C@@H]([C@@H]13)[N+](=N5)C(C)(C)C)C2)N=[N+]4C(C)(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: Intramolecular Electron Transfer between Doubly Six σ-Bond-Linked Trialkyldiazenium Cation and Diazenyl Radical Units
• Authors of publication: Stephen F. Nelsen; Dwight A. Trieber; J. Jens Wolff; Douglas R. Powell; Shervalen Rogers-Crowley
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 6873 - 6882
• a: 11.2781 ± 0.0002 Å
• b: 12.2227 ± 0.0002 Å
• c: 22.9815 ± 0.0002 Å
• α: 79.02 ± 0.002°
• β: 76.686 ± 0.002°
• γ: 76.421 ± 0.002°
• Cell volume: 2965.33 ± 0.08 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 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: 0.1074
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for all reflections: 0.167
• Weighted residual factors for significantly intense reflections: 0.1457
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.16
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No