Information card for entry 4118435

Structure parameters

• Formula: C46 H48 Cl2 F3 N3 O7.5 Re S
• Calculated formula: C46 H48 Cl2 F3 N3 O7.5 Re S
• Title of publication: Influence of Donor-Acceptor Distance Variation on Photoinduced Electron and Proton Transfer in Rhenium(I)-Phenol Dyads
• Authors of publication: Martin Kuss-Petermann; Hilke Wolf; Dietmar Stalke; Oliver S. Wenger
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 12844 - 12854
• a: 38.135 ± 0.003 Å
• b: 10.364 ± 0.002 Å
• c: 25.782 ± 0.002 Å
• α: 90°
• β: 112.2 ± 0.02°
• γ: 90°
• Cell volume: 9434 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0464
• Residual factor for significantly intense reflections: 0.0279
• Weighted residual factors for significantly intense reflections: 0.0499
• Weighted residual factors for all reflections included in the refinement: 0.0548
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No