Information card for entry 4111539

Structure parameters

• Formula: C39 H52 B N3
• Calculated formula: C39 H52 B N3
• SMILES: C(=[N+](C(C)C)N1CCCCC1)N(C(C)C)C(C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Evidence for Radical Fragmentations from Persistent Singlet Carbenes
• Authors of publication: Xavier Cattoën; Karinne Miqueu; Heinz Gornitzka; Didier Bourissou; Guy Bertrand
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2005
• Journal volume: 127
• Pages of publication: 3292 - 3293
• a: 12.0301 ± 0.0019 Å
• b: 9.5538 ± 0.0015 Å
• c: 31.063 ± 0.005 Å
• α: 90°
• β: 97.558 ± 0.003°
• γ: 90°
• Cell volume: 3539.2 ± 1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0629
• Residual factor for significantly intense reflections: 0.048
• Weighted residual factors for significantly intense reflections: 0.1056
• Weighted residual factors for all reflections included in the refinement: 0.1122
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No