Information card for entry 4109232

Structure parameters

• Common name: PhTZ Car * H2O
• Chemical name: Phenothiazolium dodecamethylcarboranate hydrate
• Formula: C25 H47 B11 N O S
• Calculated formula: C25 H47 B11 N O S
• 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: 9.1694 ± 0.0012 Å
• b: 19.703 ± 0.003 Å
• c: 17.61 ± 0.003 Å
• α: 90°
• β: 100.382 ± 0.013°
• γ: 90°
• Cell volume: 3129.4 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0819
• Residual factor for significantly intense reflections: 0.062
• Weighted residual factors for significantly intense reflections: 0.1823
• Weighted residual factors for all reflections included in the refinement: 0.1974
• Goodness-of-fit parameter for all reflections included in the refinement: 0.881
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No