Information card for entry 4315949

Structure parameters

• Chemical name: {κ^2^ N,P-2-[(Diisopropylphosphanyl)-methyl]-quinoline}-(dioxygen)-(pentahapto-pentamethyl-cyclopentadienyl)-ruthenium (II) tetrakis{3,5-bis(trifluoromethyl)phenyl}borate
• Formula: C58 H49 B F24 N O2 P Ru
• Calculated formula: C58 H49 B F24 N O2 P Ru
• SMILES: [Ru]123456([P](Cc7[n]2c2c(cc7)cccc2)(C(C)C)C(C)C)([O]=[O]1)[c]1([c]3([c]4([c]5([c]61C)C)C)C)C.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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: 19.858 ± 0.004 Å
• b: 13.128 ± 0.003 Å
• c: 22.633 ± 0.005 Å
• α: 90°
• β: 103.11 ± 0.03°
• γ: 90°
• Cell volume: 5747 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0588
• Residual factor for significantly intense reflections: 0.0538
• Weighted residual factors for significantly intense reflections: 0.1235
• Weighted residual factors for all reflections included in the refinement: 0.1268
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No