Information card for entry 2019513

Structure parameters

• Chemical name: 1-(diphenylphosphinothioyl)-2-{[(diphenylphosphinothioyl)sulfanyl]methyl}ferrocene
• Formula: C35 H30 Fe P2 S3
• Calculated formula: C35 H30 Fe P2 S3
• SMILES: [Fe]12345678([c]9(P(=S)(c%10ccccc%10)c%10ccccc%10)[c]1([cH]2[cH]3[cH]49)CSP(=S)(c1ccccc1)c1ccccc1)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: A new <i>P</i>,<i>S</i>-coordinating ferrocenyl ligand: synthesis of a precursor and its coordination compounds with Pd^II^ and Pt^II^
• Authors of publication: Mouas Toma, Nardjes; Daran, Jean-Claude; Merazig, Hocine; Manoury, Eric
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 5
• Pages of publication: 460 - 464
• a: 10.7284 ± 0.0004 Å
• b: 23.9422 ± 0.0011 Å
• c: 12.0949 ± 0.0006 Å
• α: 90°
• β: 97.311 ± 0.004°
• γ: 90°
• Cell volume: 3081.5 ± 0.2 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.038
• Residual factor for significantly intense reflections: 0.0299
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes