Information card for entry 7003756

Structure parameters

• Formula: C45 H48 N4 O3 Ru
• Calculated formula: C45 H48 N4 O3 Ru
• SMILES: [Ru](C#[O])(C#[O])(C#[O])(=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C)=C1N(C=CN1c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C
• Title of publication: Stoichiometric and catalytic reactivity of the N-heterocyclic carbene ruthenium hydride complexes [Ru(NHC)(L)(CO)HCl] and [Ru(NHC)(L)(CO)H(η2-BH4)] (L = NHC, PPh3)
• Authors of publication: Chantler, Victoria L.; Chatwin, Sarah L.; Jazzar, Rodolphe F. R.; Mahon, Mary F.; Saker, Olly; Whittlesey, Michael K.
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 19
• Pages of publication: 2603 - 2614
• a: 18.724 ± 0.0001 Å
• b: 10.814 ± 0.0001 Å
• c: 20.913 ± 0.0002 Å
• α: 90°
• β: 108.651 ± 0.001°
• γ: 90°
• Cell volume: 4012.11 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0399
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No