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Information card for entry 2021003
Preview
| Coordinates | 2021003.cif |
|---|---|
| Structure factors | 2021003.hkl |
| Original IUCr paper | HTML |
| Common name | 4,4'-(Ethane-1,2-diyl)dipyridinium bis(oxalato-κ^2^<i>O</i>^1^,<i>O</i>^2^)copper(II) |
|---|---|
| Formula | C16 H14 Cu N2 O8 |
| Calculated formula | C16 H14 Cu N2 O8 |
| SMILES | [Cu]12(OC(=O)C(=O)O1)OC(=O)C(=O)O2.[nH+]1ccc(cc1)CCc1cc[nH+]cc1 |
| Title of publication | Effect of pH on the charge-assisted hydrogen-bonded assembly of the anionic [Cu(oxalate)~2~]^2{-^} building unit and <i>N</i>,<i>N</i>'-ditopic cations |
| Authors of publication | Klongdee, Fatima; Boonmak, Jaursup; Youngme, Sujittra |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 3 |
| a | 3.8486 ± 0.0001 Å |
| b | 10.238 ± 0.0003 Å |
| c | 10.608 ± 0.0004 Å |
| α | 109.382 ± 0.002° |
| β | 95.641 ± 0.002° |
| γ | 97.93 ± 0.002° |
| Cell volume | 385.85 ± 0.02 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 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 | 0.0383 |
| Residual factor for significantly intense reflections | 0.0329 |
| Weighted residual factors for significantly intense reflections | 0.0839 |
| Weighted residual factors for all reflections included in the refinement | 0.0866 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 206447 (current) | 2018-02-15 | cif/ hkl/ Adding structures of 2021002, 2021003 via cif-deposit CGI script. |
2021003.cif 2021003.hkl |
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.