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Information card for entry 4078716
Preview
| Coordinates | 4078716.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C21 H27 Mo N3 O9 |
|---|---|
| Calculated formula | C21 H27 Mo N3 O9 |
| SMILES | [Mo](C#[N]C(C)(C(=O)OC)C)(C#[N]C(C(=O)OC)(C)C)(C#[O])(C#[N]C(C(=O)OC)(C)C)(C#[O])C#[O] |
| Title of publication | Generation of Carbon Monoxide Releasing Molecules (CO-RMs) as Drug Candidates for the Treatment of Acute Liver Injury: Targeting of CO-RMs to the Liver |
| Authors of publication | Marques, Ana R.; Kromer, Lukas; Gallo, David J.; Penacho, Nuno; Rodrigues, Sandra S.; Seixas, João D.; Bernardes, Gonçalo J. L.; Reis, Patrícia M.; Otterbein, Sherrie L.; Ruggieri, Rachel A.; Gonçalves, Ana S. G.; Gonçalves, Ana M. L.; Matos, Marta N. De; Bento, Isabel; Otterbein, Leo E.; Blättler, Walter A.; Romão, Carlos C. |
| Journal of publication | Organometallics |
| Year of publication | 2012 |
| Journal volume | 31 |
| Journal issue | 16 |
| Pages of publication | 5810 |
| a | 8.8628 ± 0.0004 Å |
| b | 17.134 ± 0.009 Å |
| c | 17.435 ± 0.009 Å |
| α | 90° |
| β | 101.76 ± 0.02° |
| γ | 90° |
| Cell volume | 2592 ± 1.9 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0232 |
| Residual factor for significantly intense reflections | 0.0195 |
| Weighted residual factors for significantly intense reflections | 0.0554 |
| Weighted residual factors for all reflections included in the refinement | 0.0581 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178676 (current) | 2016-03-21 | cif/4/07/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/07/87. |
4078716.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4078716.cif |
| 66373 | 2012-09-09 | cif/ Adding structures of 4078716, 4078717 via cif-deposit CGI script. |
4078716.cif |
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Users of the data should acknowledge the original authors of the
structural data.