Information card for entry 4112162

Structure parameters

• Chemical name: Mixed-valence (4:2) Phenothiazine Hexafluorophosphate salt
• Formula: C48 H36 F12 N4 P2 S4
• Calculated formula: C48 H36 F12 N4 P2 S4
• SMILES: [P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].S1c2c(Nc3c1cccc3)cccc2.S1c2c(Nc3c1cccc3)cccc2.S1c2ccccc2Nc2ccccc12.S1c2ccccc2Nc2ccccc12
• Title of publication: Donor-Acceptor (Electronic) Coupling in the Precursor Complex to Organic Electron Transfer: Intermolecular and Intramolecular Self-Exchange between Phenothiazine Redox Centers
• Authors of publication: Duoli Sun; Sergiy V. Rosokha; Jay K. Kochi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 1388 - 1401
• a: 19.303 ± 0.001 Å
• b: 11.2246 ± 0.0006 Å
• c: 20.5464 ± 0.0011 Å
• α: 90°
• β: 92.836 ± 0.001°
• γ: 90°
• Cell volume: 4446.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1677
• Weighted residual factors for significantly intense reflections: 0.1522
• Goodness-of-fit parameter for all reflections: 1.041
• Goodness-of-fit parameter for significantly intense reflections: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No