Information card for entry 7041901

Structure parameters

• Formula: C60 H61 B F24 N8 O2 Ru S
• Calculated formula: C60 H61 B F24 N8 O2 Ru S
• Title of publication: Computation provides chemical insight into the diverse hydride NMR chemical shifts of [Ru(NHC)4(L)H](0/+) species (NHC = N-heterocyclic carbene; L = vacant, H2, N2, CO, MeCN, O2, P4, SO2, H(-), F(-) and Cl(-)) and their [Ru(R2PCH2CH2PR2)2(L)H](+) congeners.
• Authors of publication: Häller, L Jonas L; Mas-Marzá, Elena; Cybulski, Mateusz K.; Sanguramath, Rajashekharayya A.; Macgregor, Stuart A.; Mahon, Mary F.; Raynaud, Christophe; Russell, Christopher A.; Whittlesey, Michael K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 9
• Pages of publication: 2861 - 2873
• a: 25.975 ± 0.0002 Å
• b: 19.349 ± 0.0002 Å
• c: 18.347 ± 0.0002 Å
• α: 90°
• β: 134.064 ± 0.001°
• γ: 90°
• Cell volume: 6625.89 ± 0.16 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 8
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.0591
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No