Information card for entry 1553144

Structure parameters

• Formula: C32 H35 Cl2 N4 O5 P Ru
• Calculated formula: C32 H35 Cl2 N4 O5 P Ru
• SMILES: [Ru]123([P](c4ccccc4)(c4ccccc4)c4ccccc4)(OC(=O)O1)[N](=Cc1[n]2cccc1)CCN1C=3N(C)C=C1.O.C(Cl)Cl.O
• Title of publication: Ruthenium complexes with an N-heterocyclic carbene NNC-pincer ligand: preparation and catalytic properties
• Authors of publication: Mejuto, Carmen; García-Eleno, Marco A.; Guisado-Barrios, Gregorio; Spasyuk, Denis; Gusev, Dmitri; Peris, Eduardo
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 936
• a: 18.2792 ± 0.0003 Å
• b: 11.74106 ± 0.00011 Å
• c: 17.1049 ± 0.0002 Å
• α: 90°
• β: 117.389 ± 0.0018°
• γ: 90°
• Cell volume: 3259.49 ± 0.09 ų
• Cell temperature: 199.95 ± 0.1 K
• Ambient diffraction temperature: 199.95 ± 0.1 K
• Number of distinct elements: 7
• 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: 0.0407
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0931
• Weighted residual factors for all reflections included in the refinement: 0.0963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No