Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2015907
Preview
Coordinates | 2015907.cif |
---|---|
Structure factors | 2015907.hkl |
Original IUCr paper | HTML |
Chemical name | Diaquabis[4-(4H-1,2,4-triazol-4-yl)benzoato-κ^2^O,O']cobalt(II) |
---|---|
Formula | C18 H16 Co N6 O6 |
Calculated formula | C18 H16 Co N6 O6 |
SMILES | [Co]12(OC(=[O]1)c1ccc(n3cnnc3)cc1)(OC(=[O]2)c1ccc(n2cnnc2)cc1)([OH2])[OH2] |
Title of publication | Diaquabis[4-(4<i>H</i>-1,2,4-triazol-4-yl)benzoato-κ^2^<i>O</i>,<i>O</i>']cobalt(II), and the cadmium(II) and copper(II) analogues: new self-complementary hydrogen-bond donor/acceptor modules for designing hydrogen-bonded frameworks |
Authors of publication | Lukashuk, Liliana V.; Lysenko, Andrey B.; Rusanov, Eduard B.; Chernega, Alexander N.; Domasevitch, Konstantin V. |
Journal of publication | Acta Crystallographica Section C |
Year of publication | 2007 |
Journal volume | 63 |
Journal issue | 4 |
Pages of publication | m140 - m143 |
a | 13.5266 ± 0.0009 Å |
b | 9.8617 ± 0.0007 Å |
c | 14.4429 ± 0.0009 Å |
α | 90° |
β | 112.083 ± 0.003° |
γ | 90° |
Cell volume | 1785.3 ± 0.2 Å3 |
Cell temperature | 213 ± 2 K |
Ambient diffraction temperature | 213 ± 2 K |
Number of distinct elements | 5 |
Space group number | 15 |
Hermann-Mauguin space group symbol | C 1 2/c 1 |
Hall space group symbol | -C 2yc |
Residual factor for all reflections | 0.0387 |
Residual factor for significantly intense reflections | 0.0278 |
Weighted residual factors for significantly intense reflections | 0.0657 |
Weighted residual factors for all reflections included in the refinement | 0.0681 |
Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
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/2015907.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.