Information card for entry 4112159

Structure parameters

• Chemical name: 1,2-Bis(phenothiazin-10-ylmethyl)benzene
• Formula: C32 H24 N2 S2
• Calculated formula: C32 H24 N2 S2
• SMILES: S1c2c(N(c3c1cccc3)Cc1ccccc1CN1c3ccccc3Sc3ccccc13)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: 10.7636 ± 0.0005 Å
• b: 12.1947 ± 0.0005 Å
• c: 19.8197 ± 0.0009 Å
• α: 107.859 ± 0.001°
• β: 96.354 ± 0.001°
• γ: 95.024 ± 0.001°
• Cell volume: 2440.56 ± 0.19 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0593
• Residual factor for significantly intense reflections: 0.0477
• Weighted residual factors for all reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.1136
• Goodness-of-fit parameter for all reflections: 0.998
• Goodness-of-fit parameter for significantly intense reflections: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No