Information card for entry 7219881

Structure parameters

• Chemical name: 1-Ferrocenyl-2-[4-(methoxyphenyl)thio]ethanone
• Formula: C19 H18 Fe O2 S
• Calculated formula: C19 H18 Fe O2 S
• SMILES: [Fe]12345678([cH]9[cH]1[cH]3[cH]4[c]29C(=O)CSc1ccc(OC)cc1)[cH]1[cH]5[cH]8[cH]7[cH]61
• Title of publication: Effect of substituents in the molecular and supramolecular architectures of 1-ferrocenyl-2-(aryl)thioethanones
• Authors of publication: Ferreira da Silva, J. L.; Harjivan, Shrika G.; Ferreira, André P.; Shimizu, Karina; Matilde Marques, M.; Duarte, M. Teresa
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 16
• Pages of publication: 3089
• a: 5.706 ± 0.003 Å
• b: 11.339 ± 0.005 Å
• c: 13.634 ± 0.005 Å
• α: 112.724 ± 0.005°
• β: 94.083 ± 0.008°
• γ: 94.391 ± 0.01°
• Cell volume: 806.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0336
• Residual factor for significantly intense reflections: 0.0281
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0708
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No