Information card for entry 4064416

Structure parameters

• Chemical name: Acetonitrile-dibromo-(1,1'-bis(diphenylphosphino)ferrocene-P,P')-nitrosyl-rhenium(I) tetrahydrofuran monosolvate
• Formula: C40 H39 Br2 Fe N2 O2 P2 Re
• Calculated formula: C40 H39 Br2 Fe N2 O2 P2 Re
• SMILES: C(C)#[N][Re]1(N=O)([P](c2ccccc2)(c2ccccc2)[c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]9[cH]8[cH]7[cH]23)[P]1(c1ccccc1)c1ccccc1)(Br)Br.O1CCCC1
• 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: 9.965 ± 0.0001 Å
• b: 32.0257 ± 0.0004 Å
• c: 12.1774 ± 0.0002 Å
• α: 90°
• β: 99.971 ± 0.001°
• γ: 90°
• Cell volume: 3827.55 ± 0.09 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0602
• Weighted residual factors for all reflections included in the refinement: 0.0637
• Goodness-of-fit parameter for all reflections included in the refinement: 0.934
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No