Information card for entry 4106162

Structure parameters

• Chemical name: Bis[(μ~2~-hydrido)-bromo-(1,1'-bis(diisopropylphosphino)ferrocene-P,P')-nitrosyl-rhenium(I) benzene solvate
• Formula: C62 H92 Br2 Fe2 N2 O2 P4 Re2
• Calculated formula: C62 H92 Br2 Fe2 N2 O2 P4 Re2
• SMILES: [c]123[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]8[cH]9[cH]1[cH]73)[P](C(C)C)(C(C)C)[Re](N=O)([P]2(C(C)C)C(C)C)(Br)[Re]1(N=O)([P]([c]23[cH]4[cH]5[cH]6[cH]2[Fe]27893456[c]3([cH]2[cH]7[cH]8[cH]93)[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)Br.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Rhenium in Homogeneous Catalysis: [ReBrH(NO)(labile ligand)(large-bite-angle diphosphine)] Complexes as Highly Active Catalysts in Olefin Hydrogenations
• Authors of publication: Balz Dudle; Kunjanpillai Rajesh; Olivier Blacque; Heinz Berke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 8168 - 8178
• a: 12.1375 ± 0.0002 Å
• b: 14.889 ± 0.0002 Å
• c: 17.783 ± 0.0002 Å
• α: 90°
• β: 98.118 ± 0.001°
• γ: 90°
• Cell volume: 3181.46 ± 0.08 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.046
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1185
• Goodness-of-fit parameter for all reflections included in the refinement: 1.183
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No