Information card for entry 4112161

Structure parameters

• Chemical name: 1,2-dimethyl-4,5-bis(phenothiazin-10-yl)benzene
• Formula: C32 H24 N2 S2
• Calculated formula: C32 H24 N2 S2
• SMILES: c1(cc(C)c(cc1N1c2c(Sc3ccccc13)cccc2)C)N1c2c(Sc3c1cccc3)cccc2
• 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: 13.8195 ± 0.0004 Å
• b: 13.8195 ± 0.0004 Å
• c: 26.189 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5001.5 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0712
• Residual factor for significantly intense reflections: 0.0563
• Weighted residual factors for all reflections: 0.1631
• Weighted residual factors for significantly intense reflections: 0.1437
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No