Information card for entry 7205368

Structure parameters

• Common name: 3-ferrocenyl-6-methoxy-benzo(b)thiophene
• Formula: C19 H16 Fe O S
• Calculated formula: C19 H16 Fe O S
• SMILES: c1c(OC)ccc2c(csc12)[c]12[cH]3[Fe]4567891([cH]1[cH]4[cH]6[cH]7[cH]51)[cH]2[cH]9[cH]38
• Title of publication: Effect of C‒H…X interactions (X = O, S, π) in the supramolecular arrangements of 3-ferrocenyl-methoxybenzo[b]thiophene isomers
• Authors of publication: Ferreira da Silva, J. L.; Ferreira, André P.; Marques, M. Matilde; Harjivan, Shrika G.; M. da Piedade, M. Fátima; Duarte, M. Teresa
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1638
• a: 16.783 ± 0.002 Å
• b: 7.5603 ± 0.0011 Å
• c: 12.1864 ± 0.0017 Å
• α: 90°
• β: 100.689 ± 0.008°
• γ: 90°
• Cell volume: 1519.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0565
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0942
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No