Information card for entry 4112158

Structure parameters

• Chemical name: 1,4-bis(phenothiazin-10-yl)benzene hexafluoroantimonate cation-radical salt dichloromethane disolvate
• Formula: C32 H24 Cl4 F6 N2 S2 Sb
• Calculated formula: C32 H24 Cl4 F6 N2 S2 Sb
• SMILES: c12ccccc1N(c1ccccc1S2)c1ccc(N2c3c(Sc4c2cccc4)cccc3)cc1.F[Sb](F)(F)(F)(F)[F-].C(Cl)Cl.C(Cl)Cl
• 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: 7.7817 ± 0.0006 Å
• b: 10.2921 ± 0.0008 Å
• c: 10.45 ± 0.0008 Å
• α: 96.321 ± 0.002°
• β: 99.677 ± 0.002°
• γ: 94.158 ± 0.002°
• Cell volume: 816.47 ± 0.11 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for all reflections: 0.0897
• Weighted residual factors for significantly intense reflections: 0.0822
• Goodness-of-fit parameter for all reflections: 1.005
• Goodness-of-fit parameter for significantly intense reflections: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No