Information card for entry 4079421

Structure parameters

• Formula: C41 H45 Cl4 Fe Ir N O2 P S
• Calculated formula: C41 H45 Cl4 Fe Ir N O2 P S
• SMILES: [Ir]1234(Cl)(Cl)([P]([c]56[cH]7[Fe]89%10%11%12%135([c]6([cH]8[cH]79)CNS(=O)(=O)c5ccc(cc5)C)[cH]5[cH]%10[cH]%11[cH]%12[cH]%135)(c5ccccc5)c5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.C(Cl)Cl
• Title of publication: Coordination Chemistry of New Chiral P,N Ferrocenyl Ligands with Half-Sandwich Ruthenium(II), Rhodium(III), and Iridium(III) Complexes
• Authors of publication: Wei, Muh-Mei; Garc\?ía-Melchor, Max; Daran, Jean-Claude; Audin, Catherine; Lledós, Agustí; Poli, Rinaldo; Deydier, Eric; Manoury, Eric
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 18
• Pages of publication: 6669
• a: 9.9185 ± 0.0002 Å
• b: 19.7296 ± 0.0004 Å
• c: 10.2736 ± 0.0002 Å
• α: 90°
• β: 98.624 ± 0.002°
• γ: 90°
• Cell volume: 1987.69 ± 0.07 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0285
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0517
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No