Information card for entry 7041903

Structure parameters

• Formula: C28 H49 Cl N8 Ru
• Calculated formula: C28 H49 Cl N8 Ru
• SMILES: C1(N(C(=C(C)N1C)C)C)=[RuH](Cl)(=C1N(C(=C(C)N1C)C)C)(=C1N(C(=C(C)N1C)C)C)=C1N(C(=C(C)N1C)C)C
• 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: 11.7656 ± 0.0001 Å
• b: 11.7656 ± 0.0001 Å
• c: 11.17831 ± 0.00017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1547.41 ± 0.03 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 104
• Hermann-Mauguin space group symbol: P 4 n c
• Hall space group symbol: P 4 -2n
• Residual factor for all reflections: 0.0296
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0785
• Weighted residual factors for all reflections included in the refinement: 0.0792
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No