Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2234802
Preview
Coordinates | 2234802.cif |
---|---|
Structure factors | 2234802.hkl |
Original IUCr paper | HTML |
Chemical name | Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ<i>O</i>)bis(3,5- dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)manganese(II) |
---|---|
Formula | C48 H38 F4 Mn N4 O4 |
Calculated formula | C48 H38 F4 Mn N4 O4 |
SMILES | Cc1cc(C)[nH][n]1[Mn]([n]1c(C)cc(C)[nH]1)(OC(=O)c1c(cccc1c1ccc(cc1)F)c1ccc(cc1)F)OC(=O)c1c(cccc1c1ccc(cc1)F)c1ccc(cc1)F |
Title of publication | Bis(4,4''-difluoro-1,1':3',1''-terphenyl-2'-carboxylato-κ<i>O</i>)bis(3,5-dimethyl-1<i>H</i>-pyrazole-κ<i>N</i>^2^)manganese(II) |
Authors of publication | Dharmalingam, Sivanesan; Jeon, Yeojin; Yoon, Sungho |
Journal of publication | Acta Crystallographica Section E |
Year of publication | 2012 |
Journal volume | 68 |
Journal issue | 5 |
Pages of publication | m582 - m583 |
a | 10.931 ± 0.0016 Å |
b | 13.668 ± 0.002 Å |
c | 15.541 ± 0.002 Å |
α | 69.283 ± 0.002° |
β | 88.854 ± 0.002° |
γ | 77.476 ± 0.002° |
Cell volume | 2116 ± 0.5 Å3 |
Cell temperature | 173 ± 2 K |
Ambient diffraction temperature | 173 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0528 |
Residual factor for significantly intense reflections | 0.0469 |
Weighted residual factors for significantly intense reflections | 0.1121 |
Weighted residual factors for all reflections included in the refinement | 0.1175 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.075 |
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/2234802.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.