Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1518511
Preview
Coordinates | 1518511.cif |
---|---|
Original paper (by DOI) | HTML |
Chemical name | [Se(Tr4)] |
---|---|
Formula | C21 H21 N3 O Se |
Calculated formula | C21 H21 N3 O Se |
SMILES | [Se]=C1N(N=C2N1[C@H]1[C@@H](OC2)Cc2ccccc12)c1c(cc(cc1C)C)C.[Se]=C1N(N=C2N1[C@@H]1[C@H](OC2)Cc2ccccc12)c1c(cc(cc1C)C)C |
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 | 8.5326 ± 0.0019 Å |
b | 10.637 ± 0.003 Å |
c | 11.589 ± 0.003 Å |
α | 107.558 ± 0.004° |
β | 101.546 ± 0.004° |
γ | 107.498 ± 0.003° |
Cell volume | 906.2 ± 0.4 Å3 |
Cell temperature | 173 K |
Ambient diffraction temperature | 173 K |
Number of distinct elements | 5 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0265 |
Residual factor for significantly intense reflections | 0.0241 |
Weighted residual factors for significantly intense reflections | 0.0542 |
Weighted residual factors for all reflections included in the refinement | 0.0546 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.985 |
Diffraction radiation wavelength | 0.71075 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/1518511.html
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.