Information card for entry 7709939

Structure parameters

• Formula: C54 H44 Cl8 N6 O P2 Ru
• Calculated formula: C54 H44 Cl8 N6 O P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3n3[n]2nc(c3)c2ccccc2)c2c(n3[n]1nc(c3)c1ccccc1)cccc2)(Cl)([P](c1ccccc1)(c1ccccc1)c1ccccc1)[OH2].ClC(Cl)Cl.ClC(Cl)Cl.[Cl-]
• Title of publication: RuII complexes of 1,2,3-triazoles appended tertiary phosphines, [P(Ph){(o-C6H4)(1,2,3-N3C(Ph)CH}2] and [P(Ph){o-C6H4(CCH)- (1,2,3-N3-Ph)}2]: Highly active catalysts for transfer hydrogenation of carbonyl/nitro compounds and for α–alkylation of ketones
• Authors of publication: Namdeo, Pavan; sheokand, Sonu; Kote, Basvaraj S.; Radhakrishna, Latchupatula; Kunchur, Harish S.; Saini, Prateek; Ramakrishnan, Srinivasan; Balakrishna, Maravanji Shivaramaiah
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 14.2799 ± 0.0003 Å
• b: 14.9883 ± 0.0003 Å
• c: 15.241 ± 0.0003 Å
• α: 116.271 ± 0.002°
• β: 98.231 ± 0.002°
• γ: 99.23 ± 0.002°
• Cell volume: 2801.45 ± 0.12 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0627
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1204
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No