Information card for entry 4064421

Structure parameters

• Chemical name: Chloro-dihydrido-(1,1'-bis(diisopropylphosphino)ferrocene-P,P')-nitrosyl-trichlorosilyl-rhenium(I)
• Formula: C22 H38 Cl4 Fe N O P2 Re Si
• Calculated formula: C22 H38 Cl4 Fe N O P2 Re Si
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]9[cH]8[cH]7[cH]13)[P](C(C)C)(C(C)C)[ReH2](N=O)(Cl)([P]2(C(C)C)C(C)C)[Si](Cl)(Cl)Cl
• 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: 8.8694 ± 0.0001 Å
• b: 9.7012 ± 0.0002 Å
• c: 17.26 ± 0.0003 Å
• α: 79.778 ± 0.002°
• β: 82.725 ± 0.001°
• γ: 84.055 ± 0.001°
• Cell volume: 1444.77 ± 0.04 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: 0.0237
• Residual factor for significantly intense reflections: 0.0203
• Weighted residual factors for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No