Information card for entry 4316222

Structure parameters

• Formula: C64 H68 Cl Fe O3 P3 Ru
• Calculated formula: C64 H68 Cl Fe O3 P3 Ru
• SMILES: [RuH]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[P](c2ccccc2)(c2ccccc2)[c]23[Fe]456789%10([c]%11([P]1(c1ccccc1)c1ccccc1)[cH]4[cH]5[cH]6[cH]7%11)[cH]2[cH]8[cH]9[cH]3%10.O1CCCC1.O1CCCC1.O1CCCC1
• Title of publication: Pincer Phosphine Complexes of Ruthenium: Formation of Ru(P-O-P)(PPh3)HCl (P-O-P = xantphos, DPEphos, (Ph2PCH2CH2)2O) and Ru(dppf)(PPh3)HCl and Characterization of Cationic Dioxygen, Dihydrogen, Dinitrogen, and Arene Coordinated Phosphine Products
• Authors of publication: Araminta E. W. Ledger; Aitor Moreno; Charles E. Ellul; Mary F. Mahon; Paul S. Pregosin; Michael K. Whittlesey; Jonathan M. J. Williams
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7244 - 7256
• a: 11.462 ± 0.0001 Å
• b: 15.046 ± 0.0002 Å
• c: 16.207 ± 0.0002 Å
• α: 100.19 ± 0.001°
• β: 93.125 ± 0.001°
• γ: 97.346 ± 0.001°
• Cell volume: 2719.82 ± 0.06 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1023
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No