Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 2311528
Preview
Coordinates | 2311528.cif |
---|---|
Original IUCr paper | HTML |
Chemical name | Aqua(1<i>H</i>-pyrazole-κ<i>N</i>^2^)(pyridine-2,6-dicarboxylato-κ^3^<i>O</i>^2^,<i>N</i>,<i>O</i>^6^)copper(II) dihydrate |
---|---|
Formula | C10 H13 Cu N3 O7 |
Calculated formula | C10 H13 Cu N3 O7 |
SMILES | [Cu]12([n]3c(cccc3C(=O)O2)C(=O)O1)([n]1[nH]ccc1)[OH2].O.O |
Title of publication | Crystal structure of aqua-(1<i>H</i>-pyrazole-κ<i>N</i><sup>2</sup>)(pyridine-2,6-di-carboxyl-ato-κ<sup>3</sup><i>O</i><sup>2</sup>,<i>N</i>,<i>O</i><sup>6</sup>)copper(II) dihydrate. |
Authors of publication | Kim, Daeyoung; Kang, Sung Kwon |
Journal of publication | Acta crystallographica. Section E, Crystallographic communications |
Year of publication | 2017 |
Journal volume | 73 |
Journal issue | Pt 12 |
Pages of publication | 1875 - 1877 |
a | 5.2171 ± 0.0009 Å |
b | 8.9249 ± 0.0016 Å |
c | 15.309 ± 0.003 Å |
α | 105.289 ± 0.008° |
β | 94.523 ± 0.008° |
γ | 93.295 ± 0.009° |
Cell volume | 683.2 ± 0.2 Å3 |
Cell temperature | 296 ± 2 K |
Ambient diffraction temperature | 296 ± 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 | 0.0372 |
Residual factor for significantly intense reflections | 0.0349 |
Weighted residual factors for significantly intense reflections | 0.0874 |
Weighted residual factors for all reflections included in the refinement | 0.0883 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.153 |
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/2311528.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.