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Information card for entry 4333333
Preview
| Coordinates | 4333333.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C70 H112 Cu4 F12 N14 O21 S4 |
|---|---|
| Calculated formula | C70 H112 Cu4 F12 N14 O21 S4 |
| Title of publication | Structural and Kinetic Study of Reversible CO2Fixation by Dicopper Macrocyclic Complexes. From Intramolecular Binding to Self-Assembly of Molecular Boxes |
| Authors of publication | Company, Anna; Jee, Joo-Eun; Ribas, Xavi; Lopez-Valbuena, Josep Maria; Gómez, Laura; Corbella, Montserrat; Llobet, Antoni; Mahía, José; Benet-Buchholz, Jordi; Costas, Miquel; van Eldik, Rudi |
| Journal of publication | Inorganic Chemistry |
| Year of publication | 2007 |
| Journal volume | 46 |
| Journal issue | 22 |
| Pages of publication | 9098 - 9110 |
| a | 15.2221 ± 0.0006 Å |
| b | 17.3423 ± 0.0006 Å |
| c | 18.8869 ± 0.0007 Å |
| α | 91.036 ± 0.002° |
| β | 113.422 ± 0.002° |
| γ | 103.114 ± 0.002° |
| Cell volume | 4422.9 ± 0.3 Å3 |
| Cell temperature | 153 ± 2 K |
| Ambient diffraction temperature | 153 ± 2 K |
| Number of distinct elements | 7 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.119 |
| Residual factor for significantly intense reflections | 0.0546 |
| Weighted residual factors for significantly intense reflections | 0.1192 |
| Weighted residual factors for all reflections included in the refinement | 0.1362 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.858 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301839 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/33/ Each referenced PubChem compound corresponds to the full crystal structure. |
4333333.cif |
| 179436 | 2016-03-23 | cif/4/33/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/33/33. |
4333333.cif |
| 98935 | 2014-01-30 | cif/ Adding structures of 4333330, 4333331, 4333332, 4333333, 4333334 via cif-deposit CGI script. |
4333333.cif |
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Users of the data should acknowledge the original authors of the
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