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Information card for entry 4069722
Preview
Coordinates | 4069722.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [3-ferrocenyl-6-methoxybenzo[b]thiophen-2-yl]-[4-(morpholin-4-yl)methylphenyl]methanone |
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Formula | C31 H29 Fe N O3 S |
Calculated formula | C31 H29 Fe N O3 S |
SMILES | [Fe]12345678([cH]9[cH]4[cH]7[cH]2[cH]19)[c]1([cH]5[cH]6[cH]8[cH]31)c1c(sc2c1ccc(OC)c2)C(=O)c1ccc(cc1)CN1CCOCC1 |
Title of publication | Synthesis and Characterization of New Organometallic Benzo[b]thiophene Derivatives with Potential Antitumor Properties |
Authors of publication | Ferreira, André P.; da Silva, João L. Ferreira; Duarte, M. Teresa; da Piedade, M. Fátima Minas; Robalo, M. Paula; Harjivan, Shrika G.; Marzano, Cristina; Gandin, Valentina; Marques, M. Matilde |
Journal of publication | Organometallics |
Year of publication | 2009 |
Journal volume | 28 |
Journal issue | 18 |
Pages of publication | 5412 |
a | 10.348 ± 0.006 Å |
b | 10.592 ± 0.006 Å |
c | 13.869 ± 0.008 Å |
α | 101.149 ± 0.003° |
β | 98.582 ± 0.003° |
γ | 117.438 ± 0.003° |
Cell volume | 1273.1 ± 1.3 Å3 |
Cell temperature | 150 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0324 |
Residual factor for significantly intense reflections | 0.0273 |
Weighted residual factors for significantly intense reflections | 0.0704 |
Weighted residual factors for all reflections included in the refinement | 0.0727 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
Diffraction radiation wavelength | 0.71069 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/4069722.html
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Users of the data should acknowledge the original authors of the
structural data.