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Information card for entry 4068323
Preview
| Coordinates | 4068323.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C31 H38 Fe O2 |
|---|---|
| Calculated formula | C31 H38 Fe O2 |
| SMILES | [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C#C[C@]1([C@]2(CC[C@H]3[C@@H](CC[C@H]4CC(=O)CC[C@]34C)[C@@H]2CC1)C)O)[cH]1[cH]8[cH]7[cH]6[cH]51 |
| Title of publication | Synthesis and Structure Activity Relationship of Organometallic Steroidal Androgen Derivatives |
| Authors of publication | Top, Siden; Thibaudeau, Céline; Vessières, Anne; Brulé, Emilie; Le Bideau, Franck; Joerger, Jean-Michel; Plamont, Marie-Aude; Samreth, Soth; Edgar, Alan; Marrot, Jérôme; Herson, Patrick; Jaouen, Gérard |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 5 |
| Pages of publication | 1414 |
| a | 7.613 ± 0.0006 Å |
| b | 16.644 ± 0.002 Å |
| c | 20.723 ± 0.003 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 2625.8 ± 0.5 Å3 |
| Cell temperature | 250 K |
| Ambient diffraction temperature | 250 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.061 |
| Residual factor for significantly intense reflections | 0.0312 |
| Weighted residual factors for all reflections | 0.0588 |
| Weighted residual factors for significantly intense reflections | 0.035 |
| Weighted residual factors for all reflections included in the refinement | 0.035 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.0693 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176467 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4. |
4068323.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4068323.cif |
| 39649 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4068323 via cif-deposit CGI script. |
4068323.cif |
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Users of the data should acknowledge the original authors of the
structural data.