Information card for entry 7028167

Structure parameters

• Formula: C52 H49 Cl2 Fe Hg O P3 Ru
• Calculated formula: C52 H49 Cl2 Fe Hg O P3 Ru
• SMILES: [Ru](/[P](=C/C(C)(C)C)[Hg][c]12[cH]3[Fe]4567891([cH]3[cH]4[cH]25)[cH]1[cH]6[cH]7[cH]8[cH]91)([P](c1ccccc1)(c1ccccc1)c1ccccc1)([P](c1ccccc1)(c1ccccc1)c1ccccc1)(Cl)(Cl)C#[O]
• Title of publication: Mercuriophosphaalkene-P complexes: crystal structure of [Ru{P(CHBut)HgC5H4Fe(η-C5H5)}Cl2(CO)(PPh3)2]
• Authors of publication: Hill, Anthony F.; Jones, Cameron; White, Andrew J. P.; Williams, David J.; Wilton-Ely, James D. E. T.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 9
• Pages of publication: 1419
• a: 20.889 ± 0.002 Å
• b: 11.8931 ± 0.001 Å
• c: 19.544 ± 0.003 Å
• α: 90°
• β: 99.398 ± 0.009°
• γ: 90°
• Cell volume: 4790.2 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1504
• Residual factor for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections: 0.171
• Weighted residual factors for significantly intense reflections: 0.1321
• Goodness-of-fit parameter for all reflections: 1.004
• Goodness-of-fit parameter for significantly intense reflections: 1.083
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No