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Information card for entry 7229096
Preview
| Coordinates | 7229096.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C5 H9 N2 Na O4 S |
|---|---|
| Calculated formula | C5 H9 N2 Na O4 S |
| SMILES | Cc1c(c(C)[nH]n1)S(=O)(=O)[O-].[Na+].O |
| Title of publication | A Phosphorescent Copper(I) Coordination Polymer with Sodium 3,5-dimethyl-4-sulfonate Pyrazolate |
| Authors of publication | ARDIZZOIA, G.ATTILIO; Brenna, Stefano; Civati, Francesco; Colombo, Valentina; Sironi, Angelo |
| Journal of publication | CrystEngComm |
| Year of publication | 2017 |
| a | 15.883 ± 0.007 Å |
| b | 5.585 ± 0.004 Å |
| c | 10.779 ± 0.01 Å |
| α | 90° |
| β | 108.17 ± 0.01° |
| γ | 90° |
| Cell volume | 908.5 ± 1.1 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0785 |
| Residual factor for significantly intense reflections | 0.0514 |
| Weighted residual factors for significantly intense reflections | 0.0952 |
| Weighted residual factors for all reflections included in the refinement | 0.1012 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.111 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 212110 (current) | 2018-11-22 | cif/7 Fixing some Z values and formulae |
7229096.cif |
| 200508 | 2017-09-12 | cif/ Adding structures of 7229096, 7229097 via cif-deposit CGI script. |
7229096.cif |
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Users of the data should acknowledge the original authors of the
structural data.