Information card for entry 7219879

Structure parameters

• Chemical name: 1-Ferrocenyl-2-(phenyl)thioethanone
• Formula: C18 H16 Fe O S
• Calculated formula: C18 H16 Fe O S
• SMILES: [Fe]12345678([cH]9[cH]7[c]4([cH]1[cH]39)C(=O)CSc1ccccc1)[cH]1[cH]6[cH]5[cH]2[cH]81
• 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: 18.895 ± 0.005 Å
• b: 5.769 ± 0.003 Å
• c: 26.82 ± 0.006 Å
• α: 90°
• β: 90.989 ± 0.005°
• γ: 90°
• Cell volume: 2923.1 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0509
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0718
• Weighted residual factors for all reflections included in the refinement: 0.0779
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No