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Information card for entry 7044322
Preview
| Coordinates | 7044322.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Chemical name | PTCA-Cu |
|---|---|
| Formula | C18 H30 Cu N4 O8 |
| Calculated formula | C18 H30 Cu N4 O8 |
| Title of publication | A long-range emissive mega-Stokes inorganic–organic hybrid material with peripheral carboxyl functionality for As(v) recognition and its application in bioimaging |
| Authors of publication | Venkateswarulu, M.; Gambhir, Diksha; Kaur, Harpreet; Daniel, P. Vineeth; Mondal, Prosenjit; Koner, Rik Rani |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 8.5798 ± 0.0002 Å |
| b | 11.2874 ± 0.0003 Å |
| c | 22.5286 ± 0.0005 Å |
| α | 90° |
| β | 97.823 ± 0.002° |
| γ | 90° |
| Cell volume | 2161.45 ± 0.09 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 5 |
| 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 | 0.0448 |
| Residual factor for significantly intense reflections | 0.0428 |
| Weighted residual factors for significantly intense reflections | 0.1092 |
| Weighted residual factors for all reflections included in the refinement | 0.1112 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.024 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301850 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 7/04/ Each referenced PubChem compound corresponds to the full crystal structure. |
7044322.cif |
| 201292 | 2017-09-26 | cif/ Adding structures of 7044322 via cif-deposit CGI script. |
7044322.cif |
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Users of the data should acknowledge the original authors of the
structural data.