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Information card for entry 7205369
Preview
Coordinates | 7205369.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 3-ferrocenyl-4-methoxybenzo(b)thiophene |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/7205369.html
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