Information card for entry 7031581

Structure parameters

• Formula: C41.5 H29 Cl F26 N2 O12.5 P3 Ru S2
• Calculated formula: C41.5 H21 Cl F26 N2 O10 P3 Ru S2
• SMILES: Fc1c(F)c(F)c(F)c([P]2([Ru]3([P](c4c(F)c(F)c(F)c(F)c4F)(c4c(F)c(F)c(F)c(F)c4F)CC2)([P](OC)(OC)OC)([n]2c(c4[n]3cccc4)cccc2)[OH2])c2c(F)c(F)c(F)c(F)c2F)c1F.ClCCl.O=S(=O)([O-])C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Synthesis, characterization and reactivity studies of electrophilic ruthenium(ii) complexes: a study of H2 activation and labilization.
• Authors of publication: Naidu, K. S.; Patil, Yogesh P.; Nethaji, Munirathinam; Jagirdar, Balaji R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 35
• Pages of publication: 13410 - 13423
• a: 12.4013 ± 0.0009 Å
• b: 40.588 ± 0.003 Å
• c: 21.9501 ± 0.0015 Å
• α: 90°
• β: 100.534 ± 0.003°
• γ: 90°
• Cell volume: 10862.2 ± 1.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.162
• Residual factor for significantly intense reflections: 0.1132
• Weighted residual factors for significantly intense reflections: 0.333
• Weighted residual factors for all reflections included in the refinement: 0.3604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.248
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No