Information card for entry 7219885

Structure parameters

• Formula: C18 H15 Fe N O3 S
• Calculated formula: C18 H15 Fe N O3 S
• 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: 6.0532 ± 0.0019 Å
• b: 34.587 ± 0.008 Å
• c: 7.827 ± 0.002 Å
• α: 90°
• β: 101.767 ± 0.009°
• γ: 90°
• Cell volume: 1604.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1063
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.076
• Weighted residual factors for all reflections included in the refinement: 0.09
• Goodness-of-fit parameter for all reflections included in the refinement: 0.956
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No