Information card for entry 4112157

Structure parameters

• Chemical name: 1,4-bis(phenothiazin-10-yl)benzene
• Formula: C30 H20 N2 S2
• Calculated formula: C30 H20 N2 S2
• SMILES: c12ccccc1Sc1ccccc1N2c1ccc(N2c3ccccc3Sc3ccccc23)cc1
• 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: 13.8689 ± 0.0007 Å
• b: 8.0185 ± 0.0004 Å
• c: 20.0898 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2234.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for all reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.1079
• Goodness-of-fit parameter for all reflections: 1.055
• Goodness-of-fit parameter for significantly intense reflections: 1.062
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No