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Information card for entry 4069718
Preview
Coordinates | 4069718.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C12 H13 N O4 |
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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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4069718.html
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Users of the data should acknowledge the original authors of the
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