Information card for entry 4079422

Structure parameters

• Formula: C41 H44 Cl3 Fe Ir N O2 P S
• Calculated formula: C41 H44 Cl3 Fe Ir N O2 P S
• SMILES: [Ir]12345([P]([c]67[c]8([Fe]9%10%11%12%13%146([cH]8[cH]9[cH]7%10)[cH]6[cH]%11[cH]%12[cH]%13[cH]%146)CN1S(=O)(=O)c1ccc(cc1)C)(c1ccccc1)c1ccccc1)(Cl)[c]1([c]5([c]4([c]3([c]21C)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: 10.0011 ± 0.0002 Å
• b: 22.5752 ± 0.0004 Å
• c: 17.2737 ± 0.0003 Å
• α: 90°
• β: 95.006 ± 0.002°
• γ: 90°
• Cell volume: 3885.12 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0449
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0699
• Weighted residual factors for all reflections included in the refinement: 0.0751
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No