Information card for entry 7219880

Structure parameters

• Chemical name: 1-Ferrocenyl-2-[(naphthalen-2-yl)thio]ethanone
• Formula: C22 H18 Fe O S
• Calculated formula: C22 H18 Fe O S
• SMILES: [Fe]12345678([c]9(C(=O)CSc%10cc%11c(cc%10)cccc%11)[cH]2[cH]1[cH]5[cH]39)[cH]1[cH]6[cH]8[cH]4[cH]71
• 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: 10.57 ± 0.005 Å
• b: 7.329 ± 0.004 Å
• c: 45.553 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3529 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.135
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.126
• Weighted residual factors for all reflections included in the refinement: 0.1538
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No