Information card for entry 4064420

Structure parameters

• Chemical name: Bromo-dihydrido-(1,1'-bis(diisopropylphosphino)ferrocene-P,P')-nitrosyl-trimethylsilyl-rhenium(I)
• Formula: C25 H47 Br Fe N O P2 Re Si
• Calculated formula: C25 H47 Br Fe N O P2 Re Si
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)[P](C(C)C)(C(C)C)[ReH2]([Si](C)(C)C)([P]2(C(C)C)C(C)C)(Br)N=O
• Title of publication: Rhenium Nitrosyl Complexes Bearing Large-Bite-Angle Diphosphines
• Authors of publication: Dudle, Balz; Rajesh, Kunjanpillai; Blacque, Olivier; Berke, Heinz
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 11
• Pages of publication: 2986
• a: 9.0686 ± 0.0003 Å
• b: 9.7069 ± 0.0002 Å
• c: 17.3971 ± 0.0005 Å
• α: 80.684 ± 0.002°
• β: 82.148 ± 0.003°
• γ: 85.39 ± 0.002°
• Cell volume: 1494.4 ± 0.07 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0374
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0594
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No