Information card for entry 4315952

Structure parameters

• Chemical name: {κ^1^ P-2-[(Diisopropylphosphanyl)-methyl]-pyridine}-trihydrido-(η^5^-pentamethyl-cyclopentadienyl)-ruthenium (IV) salycilic acid solvate
• Formula: C29 H44 N O3 P Ru
• Calculated formula: C29 H44 N O3 P Ru
• SMILES: [RuH3]1234([P](Cc5ncccc5)(C(C)C)C(C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.OC(=O)c1c(O)cccc1
• Title of publication: Proton-Transfer Reactions to Half-Sandwich Ruthenium Trihydride Complexes Bearing Hemilabile P,N Ligands: Experimental and Density Functional Theory Studies
• Authors of publication: Manuel Jiménez-Tenorio; M. Carmen Puerta; Pedro Valerga; Salvador Moncho; Gregori Ujaque; Agustí Lledós
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Journal issue: 13
• Pages of publication: 6035 - 6057
• a: 14.821 ± 0.003 Å
• b: 11.056 ± 0.002 Å
• c: 17.174 ± 0.003 Å
• α: 90°
• β: 90.64 ± 0.03°
• γ: 90°
• Cell volume: 2814 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0404
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0767
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.058
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No