Information card for entry 7010824

Structure parameters

• Chemical name: [(SRu, RC, Spl)-chloro-(eta$6!-p-cymene)-(2-(1-N,N-dimethylaminoethyl)- 1-diphenylphosphino-ferrocene-N,P)-ruthenium(ii)] tetraphenylborate acetone diethylether solvate
• Formula: C63.5 H70 B Cl Fe N O P Ru
• Calculated formula: C63.5 H70 B Cl Fe N O P Ru
• SMILES: [Ru]123456(Cl)([P]([c]78[Fe]9%10%11%12%13%14%15([cH]%16[cH]9[cH]%10[cH]%11[cH]%12%16)[c]7([C@H]([N]1(C)C)C)[cH]%15[cH]%14[cH]8%13)(c1ccccc1)c1ccccc1)[c]1([cH]2[cH]3[c]4([cH]5[cH]61)C(C)C)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O=C(C)C.O(CC)CC
• Title of publication: Hydrogen-transfer catalyzed by half-sandwich Ru(ii) aminophosphine complexesElectronic supplementary information (ESI) available: experimental details and NMR data for 1c and 2c. See http://www.rsc.org/suppdata/dt/b1/b104128m/
• Authors of publication: Standfest-Hauser, Christina; Slugovc, Christian; Mereiter, Kurt; Schmid, Roland; Kirchner, Karl; Xiao, Li; Weissensteiner, Walter
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 20
• Pages of publication: 2989
• a: 13.439 ± 0.006 Å
• b: 23.913 ± 0.011 Å
• c: 17.169 ± 0.008 Å
• α: 90°
• β: 90.84 ± 0.03°
• γ: 90°
• Cell volume: 5517 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 9
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0536
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1181
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No