Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2103753
Preview
Coordinates | 2103753.cif |
---|---|
Structure factors | 2103753.hkl |
Original IUCr paper | HTML |
Common name | bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)-bis(4-methylpyrimidine) copper(II) |
---|---|
Chemical name | catena-bis(1,1,1,5,5,5-hexafluoropentane-2,4-dionato)[m-4-methylpyrimidine- N1:N3]copper(II) |
Formula | C15 H8 Cu F12 N2 O4 |
Calculated formula | C15 H8 Cu F12 N2 O4 |
SMILES | [Cu]12([O]=C(C=C(O1)C(F)(F)F)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)C(F)(F)F)([n]1cnc(cc1)C)[n]1c[n]([Cu]23([O]=C(C=C(O2)C(F)(F)F)C(F)(F)F)OC(=CC(=[O]3)C(F)(F)F)C(F)(F)F)ccc1C |
Title of publication | Bis(hfac)-copper(II) complexes bridged by pyrimidines showing magnetic interactions |
Authors of publication | Yasui, Masanori; Ishikawa, Yoshimitsu; Ishida, Takayuki; Nogami, Takashi; Iwasaki, Fujiko |
Journal of publication | Acta Crystallographica Section B |
Year of publication | 2001 |
Journal volume | 57 |
Journal issue | 6 |
Pages of publication | 772 - 779 |
a | 18.808 ± 0.002 Å |
b | 18.808 Å |
c | 22.182 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 7846.7 ± 1.6 Å3 |
Cell temperature | 100 K |
Ambient diffraction temperature | 100 K |
Number of distinct elements | 6 |
Space group number | 88 |
Hermann-Mauguin space group symbol | I 41/a :2 |
Hall space group symbol | -I 4ad |
Residual factor for all reflections | 0.0345 |
Residual factor for significantly intense reflections | 0.0273 |
Weighted residual factors for all reflections included in the refinement | 0.0838 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.082 |
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/2103753.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.