Information card for entry 4109230

Structure parameters

• Common name: Dibutyl-N-propyl-PHTZ
• Chemical name: 2,7-Di-tert-butyl-N-isopropyl-phenothiazine
• Formula: C23 H31 N S
• Calculated formula: C23 H31 N 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: 17.87 ± 0.02 Å
• b: 25.24 ± 0.05 Å
• c: 10.08 ± 0.02 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4546 ± 14 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.1521
• Residual factor for significantly intense reflections: 0.069
• Weighted residual factors for significantly intense reflections: 0.2121
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No