Information card for entry 4517222

Structure parameters

• Formula: C35 H32 B Fe O P
• Calculated formula: C35 H32 B Fe O P
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)[P@@](c1ccccc1)(c1c(cccc1)c1ccccc1)[BH3])[c]1([cH]8[cH]7[cH]6[cH]51)c1ccc(OC)cc1
• 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: 7.2519 ± 0.0003 Å
• b: 16.6879 ± 0.0009 Å
• c: 23.0206 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2785.9 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1312
• Residual factor for significantly intense reflections: 0.0661
• Weighted residual factors for significantly intense reflections: 0.1078
• Weighted residual factors for all reflections included in the refinement: 0.1307
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No