Information card for entry 7205369

Structure parameters

• Common name: 3-ferrocenyl-4-methoxybenzo(b)thiophene
• Formula: C19 H16 Fe O S
• Calculated formula: C19 H16 Fe O S
• SMILES: [Fe]12345678([cH]9[cH]3[c]1([cH]6[cH]49)c1c3c(cccc3sc1)OC)[cH]1[cH]2[cH]7[cH]8[cH]51
• 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: 7.549 ± 0.001 Å
• b: 9.734 ± 0.0013 Å
• c: 11.35 ± 0.0016 Å
• α: 96.452 ± 0.008°
• β: 103.358 ± 0.007°
• γ: 110.027 ± 0.007°
• Cell volume: 745.47 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.036
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.0782
• Weighted residual factors for all reflections included in the refinement: 0.0903
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No