Information card for entry 4517223

Structure parameters

• Formula: C30 H30 B Fe O2 P
• Calculated formula: C30 H30 B Fe O2 P
• SMILES: [Fe]12345678([c]9([cH]2[cH]1[cH]3[cH]49)c1ccc(OC)cc1)[c]1([cH]8[cH]7[cH]6[cH]51)[P@@]([BH3])(c1ccccc1)c1ccccc1OC
• 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: 8.0956 ± 0.0002 Å
• b: 10.9588 ± 0.0003 Å
• c: 28.2204 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2503.66 ± 0.11 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: 0.0411
• Residual factor for significantly intense reflections: 0.0334
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No