Information card for entry 7041902

Structure parameters

• Formula: C70 H83 B F24 N8 O P4 Ru
• Calculated formula: C70 H82 B F24 N8 O P4 Ru
• 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: 20.673 ± 0.0001 Å
• b: 19.627 ± 0.0001 Å
• c: 20.68 ± 0.0001 Å
• α: 90°
• β: 110.534 ± 0.001°
• γ: 90°
• Cell volume: 7857.77 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.076
• Residual factor for significantly intense reflections: 0.0619
• Weighted residual factors for significantly intense reflections: 0.1656
• Weighted residual factors for all reflections included in the refinement: 0.1829
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No