Information card for entry 4310189

Structure parameters

• Formula: C20 H11 F3 N2 O6 P Re S
• Calculated formula: C20 H11 F3 N2 O6 P Re S
• SMILES: [Re]1(C#[O])(C#[O])(C#[O])([n]2ccccc2c2[n]1cccc2)[P](C#C)(C#C)C#C.C(F)(F)(F)S(=O)(=O)[O-]
• Title of publication: Unusual, Bifurcated Photoreactivity of a Rhenium(I) Carbonyl Complex of Triethynylphosphine
• Authors of publication: Sean E. Hightower; Robert C. Corcoran; B. Patrick Sullivan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9601 - 9603
• a: 21.336 ± 0.005 Å
• b: 10.3805 ± 0.0019 Å
• c: 22.577 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5000.3 ± 1.9 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 8
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0566
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No