Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4078999
Preview
Coordinates | 4078999.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | 2-[dihydroxy(mesityl)silyl]-N,N-diisopropylnaphthalene-1-carboxamide with water solvate |
---|---|
Formula | C26 H34 N O3.5 Si |
Calculated formula | C26 H34 N O3.5 Si |
SMILES | [Si](O)(O)(c1ccc2ccccc2c1C(=O)N(C(C)C)C(C)C)c1c(cc(cc1C)C)C.O |
Title of publication | NMR and X-ray Studies of Hydrogen Bonding for Amide-Containing Silanediols |
Authors of publication | Wilson, Sean O.; Tran, Ngon T.; Franz, Annaliese K. |
Journal of publication | Organometallics |
Year of publication | 2012 |
Journal volume | 31 |
Journal issue | 19 |
Pages of publication | 6715 - 6718 |
a | 10.944 ± 0.003 Å |
b | 14.793 ± 0.005 Å |
c | 16.344 ± 0.003 Å |
α | 96.38 ± 0.02° |
β | 100.07 ± 0.02° |
γ | 110.888 ± 0.019° |
Cell volume | 2390.4 ± 1.2 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 2 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 | 0.1105 |
Residual factor for significantly intense reflections | 0.05 |
Weighted residual factors for significantly intense reflections | 0.1005 |
Weighted residual factors for all reflections included in the refinement | 0.124 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.988 |
Diffraction radiation wavelength | 0.71073 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/4078999.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.