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Information card for entry 1515113
Preview
| Coordinates | 1515113.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | DACUrea |
|---|---|
| Formula | C24 H28 N2 O3 |
| Calculated formula | C24 H28 N2 O3 |
| SMILES | N1(C(=O)N(C(=O)C(C1=O)(C)C)c1c(cc(cc1C)C)C)c1c(cc(cc1C)C)C |
| Title of publication | Homonuclear bond activation using a stable N,N′-diamidocarbene |
| Authors of publication | Wiggins, Kelly M.; Moerdyk, Jonathan P.; Bielawski, Christopher W. |
| Journal of publication | Chemical Science |
| Year of publication | 2012 |
| Journal volume | 3 |
| Journal issue | 10 |
| Pages of publication | 2986 |
| a | 8.005 ± 0.006 Å |
| b | 8.772 ± 0.006 Å |
| c | 16.048 ± 0.011 Å |
| α | 91.431 ± 0.009° |
| β | 103.924 ± 0.009° |
| γ | 98.836 ± 0.007° |
| Cell volume | 1078.5 ± 1.3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0776 |
| Residual factor for significantly intense reflections | 0.0528 |
| Weighted residual factors for significantly intense reflections | 0.1531 |
| Weighted residual factors for all reflections included in the refinement | 0.1877 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.006 |
| 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. |
1515113.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. |
1515113.cif |
| 110867 | 2014-04-20 | cif/ Adding structures of 1515110, 1515111, 1515112, 1515113, 1515114, 1515115, 1515116 via cif-deposit CGI script. |
1515113.cif |
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Users of the data should acknowledge the original authors of the
structural data.