Information card for entry 7028009

Structure parameters

• Formula: C55 H49 F6 N O6 P4 Ru S2
• Calculated formula: C55 H49 F6 N O6 P4 Ru S2
• SMILES: [Ru]12([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[NH])OS(=O)(=O)C(F)(F)F.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: Turning dihydrogen gas into a strong acid. Formation and reactions of the very acidic ruthenium dihydrogen complexes trans-[Ru(H2)(CNH){PPh2(CH2)nPPh2}2][O3SCF3]2 (n = 2 or 3)
• Authors of publication: Fong, Tina P.; Lough, Alan J.; Morris, Robert H.; Mezzetti, Antonio; Rocchini, Eliana; Rigo, Pierluigi
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 1998
• Journal issue: 13
• Pages of publication: 2111
• a: 9.8064 ± 0.0012 Å
• b: 22.121 ± 0.002 Å
• c: 25.213 ± 0.003 Å
• α: 90°
• β: 93.21 ± 0.008°
• γ: 90°
• Cell volume: 5460.8 ± 1.1 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for all reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.0863
• Goodness-of-fit parameter for all reflections: 0.952
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No