Information card for entry 7219884

Structure parameters

• Chemical name: 1-Ferrocenyl-2-[2-(chlorophenyl)thio]ethanone (VII)
• Formula: C18 H15 Cl Fe O S
• Calculated formula: C18 H15 Cl Fe O S
• SMILES: [Fe]12345678([c]9([cH]6[cH]7[cH]1[cH]29)C(=O)CSc1ccccc1Cl)[cH]1[cH]3[cH]4[cH]5[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: 7.119 ± 0.003 Å
• b: 23.62 ± 0.0008 Å
• c: 9.661 ± 0.002 Å
• α: 90°
• β: 108.071 ± 0.007°
• γ: 90°
• Cell volume: 1544.4 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0841
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.109
• Weighted residual factors for all reflections included in the refinement: 0.1203
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No