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Information card for entry 4069718
Preview
| Coordinates | 4069718.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C12 H13 N O4 |
|---|---|
| Calculated formula | C12 H13 N O4 |
| SMILES | O=C1N(C(=O)[C@@H]2[C@H]1[C@@]1(OC)C=C[C@@H]2C(=O)C1)C.O=C1N(C(=O)[C@H]2[C@@H]1[C@]1(OC)C=C[C@H]2C(=O)C1)C |
| Title of publication | Stereoelectronic Effects in Dihapto-Coordinated Complexes of TpW(NO)(PMe3) and Their Manifestation in Diels-Alder Cycloaddition of Arenes |
| Authors of publication | Salomon, Rebecca J.; Lis, Jr., Edward C.; Kasbekar, Monica U.; Bassett, Kimberley C.; Myers, William H.; Trindle, Carl O.; Sabat, Michal; Harman, W. Dean |
| Journal of publication | Organometallics |
| Year of publication | 2009 |
| Journal volume | 28 |
| Journal issue | 16 |
| Pages of publication | 4724 - 4734 |
| a | 7.262 ± 0.001 Å |
| b | 6.271 ± 0.001 Å |
| c | 24.808 ± 0.002 Å |
| α | 90° |
| β | 91.178 ± 0.001° |
| γ | 90° |
| Cell volume | 1129.5 ± 0.3 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| 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 | 0.0668 |
| Residual factor for significantly intense reflections | 0.0497 |
| Weighted residual factors for significantly intense reflections | 0.1372 |
| Weighted residual factors for all reflections included in the refinement | 0.15 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.044 |
| Diffraction radiation wavelength | 0.71074 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301829 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/06/ Each referenced PubChem compound corresponds to the full crystal structure. |
4069718.cif |
| 178586 | 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. |
4069718.cif |
| 132285 | 2015-02-22 | cif/4/06/ (antanas@koala.ibt.lt) Updating bibliography for CIFs 4069715, 4069716, 4069717, 4069718. |
4069718.cif |
| 91935 | 2013-12-29 | cod/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the rest of COD CIFs. |
4069718.cif |
| 40407 | 2012-03-07 | ../uploads/cif-deposit/cod/cif Adding structures of 4069718 via cif-deposit CGI script. |
4069718.cif |
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Users of the data should acknowledge the original authors of the
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