Information card for entry 4517224

Structure parameters

• Formula: C37 H33 Cl6 Fe O P Ru
• Calculated formula: C37 H33 Cl6 Fe O P Ru
• SMILES: [Ru]123456(Cl)(Cl)[P]([c]78[cH]9[Fe]%10%11%12%13%14%157([cH]8[cH]%10[cH]9%11)[c]7([cH]%12[cH]%13[cH]%14[cH]%157)c7ccc(OC)cc7)(c7ccccc7[c]71[cH]2[cH]3[cH]4[cH]5[cH]67)c1ccccc1.ClCCl.ClCCl
• Title of publication: Facile Arene Ligand Exchange in p-Cymene Ruthenium(II) Complexes of Tertiary P-Chiral Ferrocenyl Phosphines
• Authors of publication: Popp, John; Hanf, Schirin; Hey-Hawkins, Evamarie
• Journal of publication: ACS Omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 27
• Pages of publication: 22540
• a: 8.7032 ± 0.0008 Å
• b: 14.3818 ± 0.0017 Å
• c: 15.747 ± 0.002 Å
• α: 69.995 ± 0.012°
• β: 86.666 ± 0.01°
• γ: 73.762 ± 0.009°
• Cell volume: 1776.7 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 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: 0.1844
• Residual factor for significantly intense reflections: 0.0754
• Weighted residual factors for significantly intense reflections: 0.0909
• Weighted residual factors for all reflections included in the refinement: 0.1183
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No