Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2221882
Preview
Coordinates | 2221882.cif |
---|---|
Structure factors | 2221882.hkl |
Original IUCr paper | HTML |
Chemical name | Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato- κ^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-κ<i>N</i>)cerium(III) |
---|---|
Formula | C48 H45 Ce N6 O6 S3 |
Calculated formula | C48 H45 Ce N6 O6 S3 |
SMILES | [Ce]123(N=C=S)(N=C=S)(N=C=S)(Oc4c(cccc4[O]1C)/C=[NH+]/c1ccc(cc1)C)([O](c1c(O2)c(ccc1)/C=[NH+]/c1ccc(cc1)C)C)Oc1c(cccc1[O]3C)/C=[NH+]/c1ccc(cc1)C |
Title of publication | Tris{2-methoxy-6-[(4-methylphenyl)iminiomethyl]phenolato-κ^2^<i>O</i>,<i>O</i>'}tris(thiocyanato-κ<i>N</i>)cerium(III) |
Authors of publication | Liu, Jian-Feng; Xian, Hui-Duo; Zhao, Guo-Liang |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2009 |
Journal volume | 65 |
Journal issue | 6 |
Pages of publication | m650 |
a | 16.673 ± 0.0003 Å |
b | 14.2407 ± 0.0002 Å |
c | 22.1918 ± 0.0004 Å |
α | 90° |
β | 105.979 ± 0.001° |
γ | 90° |
Cell volume | 5065.53 ± 0.15 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 2 K |
Number of distinct elements | 6 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.0914 |
Residual factor for significantly intense reflections | 0.0451 |
Weighted residual factors for significantly intense reflections | 0.0989 |
Weighted residual factors for all reflections included in the refinement | 0.1172 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.014 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | Yes |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/2221882.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.