Information card for entry 4109231

Structure parameters

• Formula: C43 H75 B11 N S
• Calculated formula: C43 H75 B11 N S
• SMILES: N1(c2ccc(cc2Sc2c1ccc(c2)C(C)(C)C)C(C)(C)C)C(C)C.c1ccccc1C.[B]1234([B]567([B]89%10([B]%11%12%13([B]%141([B]1%153([B]325([B]269([B]58%12([B]%11%141([B]%15325C)C)C)C)C)C)([C]47%10%13C)C)C)C)C)C
• Title of publication: Continuum of Outer- and Inner-Sphere Mechanisms for Organic Electron Transfer. Steric Modulation of the Precursor Complex in Paramagnetic (Ion-Radical) Self-Exchanges
• Authors of publication: Sergiy V. Rosokha; Jay K. Kochi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 3683 - 3697
• a: 13.88 ± 0.03 Å
• b: 12.98 ± 0.03 Å
• c: 27.59 ± 0.04 Å
• α: 90°
• β: 101.11 ± 0.07°
• γ: 90°
• Cell volume: 4878 ± 17 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.151
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 0.829
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No