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Information card for entry 1518501
Preview
| Coordinates | 1518501.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | [Se(IAd)] |
|---|---|
| Formula | C23 H32 N2 Se |
| Calculated formula | C23 H32 N2 Se |
| SMILES | [Se]=C1N(C=CN1C12CC3CC(C1)CC(C2)C3)C12CC3CC(C1)CC(C2)C3 |
| Title of publication | What can NMR spectroscopy of selenoureas and phosphinidenes teach us about the π-accepting abilities of N-heterocyclic carbenes? |
| Authors of publication | Vummaleti, Sai V. C.; Nelson, David J.; Poater, Albert; Gómez-Suárez, Adrián; Cordes, David B.; Slawin, Alexandra M. Z.; Nolan, Steven P.; Cavallo, Luigi |
| Journal of publication | Chem. Sci. |
| Year of publication | 2015 |
| Journal volume | 6 |
| Journal issue | 3 |
| Pages of publication | 1895 |
| a | 23.3 ± 0.002 Å |
| b | 7.0807 ± 0.0007 Å |
| c | 11.6415 ± 0.0013 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1920.6 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 4 |
| Space group number | 33 |
| Hermann-Mauguin space group symbol | P n a 21 |
| Hall space group symbol | P 2c -2n |
| Residual factor for all reflections | 0.0257 |
| Residual factor for significantly intense reflections | 0.0238 |
| Weighted residual factors for significantly intense reflections | 0.0562 |
| Weighted residual factors for all reflections included in the refinement | 0.0568 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1518501.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1518501.cif |
| 133121 | 2015-03-06 | cif/ Updating files of 1518501, 1518502, 1518503, 1518504, 1518505, 1518506, 1518507, 1518508, 1518509, 1518510, 1518511, 1518512 Original log message: Adding full bibliography for 1518501--1518512.cif. |
1518501.cif |
| 129319 | 2015-01-03 | cif/ Adding structures of 1518501, 1518502, 1518503, 1518504, 1518505, 1518506, 1518507, 1518508, 1518509, 1518510, 1518511, 1518512 via cif-deposit CGI script. |
1518501.cif |
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Users of the data should acknowledge the original authors of the
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