Information card for entry 7004820

Structure parameters

• Formula: C52.5 H55 B I O4 P2 Re
• Calculated formula: C49 H51 B I O4 P2 Re
• SMILES: [ReH](I)(=O)(OB1OC(C(O1)(C)C)(C)C)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1.Cc1ccccc1
• Title of publication: Activation of B‒H bonds by an oxo-rhenium complex
• Authors of publication: Fernandes, Ana C.; Fernandes, José A.; Almeida Paz, Filipe A.; Romão, Carlos C.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 47
• Pages of publication: 6686 - 6688
• a: 19.173 ± 0.003 Å
• b: 18.349 ± 0.003 Å
• c: 27.388 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9635 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.102
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1401
• Weighted residual factors for all reflections included in the refinement: 0.1508
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No