Information card for entry 1516898

Structure parameters

• Formula: C19 H22 Cl3 Fe N O Pt S
• Calculated formula: C19 H22 Cl3 Fe N O Pt S
• SMILES: C(Cl)Cl.c12cccc[n]2[Pt]([c]23[c]41[c]1([cH]5[cH]2[Fe]26783415[cH]1[cH]8[cH]7[cH]6[cH]21)C)([S](C)(C)=O)Cl
• Title of publication: 2-Pyridylmetallocenes, part IV. Cycloplatination of 2-pyridyl-ferrocene, -ruthenocene and -cymantrene. Molecular structures of sigma-Pt{CpM[C5H3(2-C5H4N)]}Cl (DMSO) (M = Fe, Ru) and sigma-Pt{CpFe[C5H3(2-C5H4N)]}(acac)
• Authors of publication: Karlheinz Sunkel; Ramona Branzan; Stefan Weigand
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 193 - 199
• a: 9.3079 ± 0.0005 Å
• b: 26.2435 ± 0.0011 Å
• c: 9.7687 ± 0.0005 Å
• α: 90°
• β: 116.795 ± 0.008°
• γ: 90°
• Cell volume: 2130 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.054
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0736
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No