Information card for entry 4076637

Structure parameters

• Formula: C17 H26 B N6 O Re S2
• Calculated formula: C17 H26 B N6 O Re S2
• SMILES: [Re]123(=O)([n]4n([BH](n5[n]1c(C)cc5C)n1[n]2c(C)cc1C)c(cc4C)C)SCCS3
• Title of publication: Thermal Stability of Tris(3,5-dimethylpyrazolyl)hydridoboratorhenium(V)(oxo)- (1,2-dithiolate) and -(1,2-monothiodiolate) Complexes and DFT Studies of C−S Bond Cleavage
• Authors of publication: Gable, Kevin P.; Chuawong, Pitak; Yokochi, Alexandre F. T.
• Journal of publication: Organometallics
• Year of publication: 2002
• Journal volume: 21
• Journal issue: 5
• Pages of publication: 929
• a: 8.5673 ± 0.0005 Å
• b: 11.4116 ± 0.0012 Å
• c: 22.8696 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2235.9 ± 0.3 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 7
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.03
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.0721
• Weighted residual factors for all reflections included in the refinement: 0.0744
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No