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Information card for entry 4124556
Preview
| Coordinates | 4124556.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C21.5 H26 Co2 N4 O7.5 S0.5 |
|---|---|
| Calculated formula | C21.5 H26 Co2 N4 O7.5 S0.5 |
| Title of publication | Mechanistic Investigations of Water Oxidation by a Molecular Cobalt Oxide Analogue: Evidence for a Highly Oxidized Intermediate and Exclusive Terminal Oxo Participation. |
| Authors of publication | Nguyen, Andy I.; Ziegler, Micah S.; Oña-Burgos, Pascual; Sturzbecher-Hohne, Manuel; Kim, Wooyul; Bellone, Donatela E.; Tilley, T. Don |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 40 |
| Pages of publication | 12865 - 12872 |
| a | 10.1252 ± 0.0004 Å |
| b | 12.417 ± 0.0005 Å |
| c | 20.7108 ± 0.0008 Å |
| α | 95.165 ± 0.002° |
| β | 94.724 ± 0.002° |
| γ | 105.613 ± 0.002° |
| Cell volume | 2482.13 ± 0.17 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0402 |
| Residual factor for significantly intense reflections | 0.0322 |
| Weighted residual factors for significantly intense reflections | 0.0808 |
| Weighted residual factors for all reflections included in the refinement | 0.0858 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124556.cif |
| 176429 | 2016-02-13 | cif/ (antanas@kurmis) Replacing _cod_chemical_formula_sum_orig tag with _cod_original_formula_sum tag in multiple entries since the replaced tag is deprecated according to the COD CIF dictionary. |
4124556.cif |
| 170079 | 2015-11-06 | cif/ Updating files of 4124554, 4124555, 4124556 Original log message: Adding full bibliography for 4124554--4124556.cif. |
4124556.cif |
| 159530 | 2015-10-02 | cif/ Adding structures of 4124556 via cif-deposit CGI script. |
4124556.cif |
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Users of the data should acknowledge the original authors of the
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