Information card for entry 4064418

Structure parameters

• Chemical name: Acetonitrile-dibromo-(9,9-dimethyl-4,5-bis(diphenylphosphino)-9-silaxanthene-P,P')-nitrosyl-rhenium(I) dichloromethane solvate
• Formula: C42 H39 Br2 Cl4 N2 O2 P2 Re Si
• Calculated formula: C42 H39 Br2 Cl4 N2 O2 P2 Re Si
• SMILES: C(C)#[N][Re]1([P](c2ccccc2)(c2ccccc2)c2cccc3c2Oc2c(cccc2[Si]3(C)C)[P]1(c1ccccc1)c1ccccc1)(Br)(Br)N=O.C(Cl)Cl.C(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: 11.2933 ± 0.0002 Å
• b: 27.3351 ± 0.0004 Å
• c: 14.7027 ± 0.0002 Å
• α: 90°
• β: 92.782 ± 0.002°
• γ: 90°
• Cell volume: 4533.43 ± 0.12 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 9
• 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: 0.061
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.047
• Weighted residual factors for all reflections included in the refinement: 0.05
• Goodness-of-fit parameter for all reflections included in the refinement: 0.85
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No