Information card for entry 4079417

Structure parameters

• Formula: C30 H28 Fe N O2 P S2
• Calculated formula: C30 H28 Fe N O2 P S2
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[c]19CNS(=O)(=O)c1ccc(cc1)C)P(=S)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• 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: 10.0228 ± 0.0004 Å
• b: 12.6787 ± 0.0005 Å
• c: 12.7306 ± 0.0005 Å
• α: 116.493 ± 0.004°
• β: 97.845 ± 0.003°
• γ: 104.747 ± 0.004°
• Cell volume: 1340.47 ± 0.12 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0311
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections included in the refinement: 0.0663
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No