Information card for entry 4109226

Structure parameters

• Formula: C16 H26 O2
• Calculated formula: C16 H26 O2
• SMILES: COc1cc(c(cc1C(C)(C)C)OC)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: 10.621 ± 0.005 Å
• b: 6.786 ± 0.003 Å
• c: 11.033 ± 0.005 Å
• α: 90°
• β: 105.688 ± 0.008°
• γ: 90°
• Cell volume: 765.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 3
• 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: 0.1172
• Residual factor for significantly intense reflections: 0.0618
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1796
• Goodness-of-fit parameter for all reflections included in the refinement: 0.979
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No