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Information card for entry 4069721
Preview
| Coordinates | 4069721.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | [3-ferrocenyl-6-methoxy-benzo[b]thiophen-2-yl]-[4-(pyrrolidin-1-yl)methylphenyl]methanone |
|---|---|
| Formula | C31 H29 Fe N O2 S |
| Calculated formula | C31 H29 Fe N O2 S |
| SMILES | COc1cc2sc(c([c]34[cH]5[Fe]6789%10%113([cH]3[cH]7[cH]%11[cH]%10[cH]93)[cH]4[cH]8[cH]56)c2cc1)C(=O)c1ccc(CN2CCCC2)cc1 |
| 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 | 14.766 ± 0.006 Å |
| b | 10.181 ± 0.004 Å |
| c | 32.864 ± 0.014 Å |
| α | 90° |
| β | 100.552 ± 0.018° |
| γ | 90° |
| Cell volume | 4857 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 6 |
| 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 | 0.0845 |
| Residual factor for significantly intense reflections | 0.0423 |
| Weighted residual factors for significantly intense reflections | 0.0746 |
| Weighted residual factors for all reflections included in the refinement | 0.0869 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178586 (current) | 2016-03-21 | cif/4/06/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/06/97. |
4069721.cif |
| 171491 | 2015-12-13 | cif/ (antanas@echidna.ibt.lt) Removing surrounding qoutes ("'") from the _chemical_name_systematic tag values in multiple entries in range 4. |
4069721.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069721.cif |
| 40409 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069720, 4069721, 4069722 via cif-deposit CGI script. |
4069721.cif |
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