Information card for entry 1518518

Structure parameters

• Formula: C21 H25 Cl2 Fe N O Pt S
• Calculated formula: C21 H25 Cl2 Fe N O Pt S
• SMILES: [Pt]([S](=O)(C)C)(Cl)(Cl)[N](=C[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]3[cH]8[cH]29)[C@@H](C)c1ccccc1
• Title of publication: Experimental and Theoretical Studies of the Factors Affecting the Cycloplatination of the Chiral Ferrocenylaldimine (SC)-[(η5-C5H5)Fe{(η5-C5H4)‒C(H)=N‒CH(Me)(C6H5)}]
• Authors of publication: López, Concepción; Bosque, Ramón; Pujol, Marta; Simó, Jonathan; Sevilla, Eila; Font-Bardía, Mercè; Messeguer, Ramon; Calvis, Carme
• Journal of publication: Inorganics
• Year of publication: 2014
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 620
• a: 11.167 ± 0.001 Å
• b: 13.257 ± 0.001 Å
• c: 14.878 ± 0.001 Å
• α: 90°
• β: 90 ± 0.001°
• γ: 90°
• Cell volume: 2202.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 8
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0418
• Weighted residual factors for significantly intense reflections: 0.1301
• Weighted residual factors for all reflections included in the refinement: 0.1414
• Goodness-of-fit parameter for all reflections included in the refinement: 1.196
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No