Information card for entry 7223065

Structure parameters

• Formula: C42.5 H37 F3 N2 O8 Ru S
• Calculated formula: C42.5 H37 F3 N2 O8 Ru S
• SMILES: [Ru]1234(C#[O])(C#[O])([c]5([c]4([c]3([c]2([c]15c1ccccc1)c1ccc(cc1)OC)c1ccc(cc1)OC)c1ccccc1)O)=C1N(C=CN1C)C.S(=O)(=O)(C(F)(F)F)[O-].c1(ccccc1)C
• Title of publication: Ruthenium hydroxycyclopentadienyl N-heterocyclic carbene complexes as transfer hydrogenation catalysts
• Authors of publication: Mazzoni, Rita; Cesari, Cristiana; Cingolani, Andrea; Parise, Chiara; Zacchini, Stefano; Zanotti, Valerio; Cassani, Maria-Cristina
• Journal of publication: RSC Adv.
• Year of publication: 2015
• a: 24.1374 ± 0.0017 Å
• b: 14.9455 ± 0.001 Å
• c: 24.6819 ± 0.0017 Å
• α: 90°
• β: 114.617 ± 0.001°
• γ: 90°
• Cell volume: 8094.6 ± 1 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• 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: 0.1357
• Residual factor for significantly intense reflections: 0.0621
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No