Information card for entry 4119464

Structure parameters

• Chemical name: Aqua(diiodo)(nitrosyl-κ<i>N</i>)[bis(triscyclohexylphosphane]}rhenium(I) tetrahydrofuran disolvate
• Formula: C44 H84 I2 N O4 P2 Re
• Calculated formula: C44 H84 I2 N O4 P2 Re
• SMILES: C1(CCCCC1)[P](C1CCCCC1)(C1CCCCC1)[Re]([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)(I)(I)(N=O)[OH2].O1CCCC1.O1CCCC1
• Title of publication: The "Catalytic Nitrosyl Effect": NO Bending Boosting the Efficiency of Rhenium Based Alkene Hydrogenations
• Authors of publication: Yanfeng Jiang; Birgitta Schirmer; Olivier Blacque; Thomas Fox; Stefan Grimme; Heinz Berke
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 4088 - 4102
• a: 10.5635 ± 0.0002 Å
• b: 13.4677 ± 0.0003 Å
• c: 19.2709 ± 0.0004 Å
• α: 74.211 ± 0.002°
• β: 78.467 ± 0.002°
• γ: 68.956 ± 0.002°
• Cell volume: 2446.2 ± 0.1 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0386
• Residual factor for significantly intense reflections: 0.0304
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0818
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No