Information card for entry 7010608

Structure parameters

• Common name: [Re(CO)3(P3C2tBu2)]
• Formula: C13 H18 O3 P3 Re
• Calculated formula: C13 H18 O3 P3 Re
• Title of publication: Electronic structure of [M(η-P3C2But2)(CO)3] (M = Mn or Re): a study by photoelectron spectroscopy and density functional calculations
• Authors of publication: Al-Ktaifani, Mahmoud; Green, Jennifer C.; Hitchcock, Peter B.; Nixon, John F.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1726
• a: 6.4454 ± 0.0004 Å
• b: 6.8624 ± 0.0004 Å
• c: 19.0731 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 843.62 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 31
• Hermann-Mauguin space group symbol: P n 21 m
• Hall space group symbol: P -2 -2bc
• Residual factor for all reflections: 0.0368
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0944
• Weighted residual factors for all reflections included in the refinement: 0.0952
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No