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Information card for entry 4341770
Preview
| Coordinates | 4341770.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C22 H22 Cu N4 O6 |
|---|---|
| Calculated formula | C22 H22 Cu N4 O6 |
| SMILES | c1(cccc2c3cccc(=O)n3[Cu]3([n]12)[n]1c(cccc1c1cccc(=O)n31)O)O.OC.CO |
| Title of publication | Studies of the Pathways Open to Copper Water Oxidation Catalysts Containing Proximal Hydroxy Groups During Basic Electrocatalysis. |
| Authors of publication | Gerlach, Deidra L.; Bhagan, Salome; Cruce, Alex A.; Burks, Dalton B.; Nieto, Ismael; Truong, Hai T.; Kelley, Steven P.; Herbst-Gervasoni, Corey J; Jernigan, Katherine L.; Bowman, Michael K.; Pan, Shanlin; Zeller, Matthias; Papish, Elizabeth T. |
| Journal of publication | Inorganic chemistry |
| Year of publication | 2014 |
| Pages of publication | 141203162841007 |
| a | 19.4356 ± 0.0008 Å |
| b | 7.8781 ± 0.0003 Å |
| c | 15.6246 ± 0.0006 Å |
| α | 90° |
| β | 119.325 ± 0.002° |
| γ | 90° |
| Cell volume | 2085.8 ± 0.15 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0337 |
| Weighted residual factors for significantly intense reflections | 0.0784 |
| Weighted residual factors for all reflections included in the refinement | 0.0829 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.049 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211332 (current) | 2018-10-05 | cif/ Fixing enumeration values for CIF data items _atom_sites_solution_* using cif_fix_values. Data item relocations and exclusion of CIF comment lines might have occurred due to the usage of cif_filter. |
4341770.cif |
| 179520 | 2016-03-23 | cif/4/34/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/34/17. |
4341770.cif |
| 128214 | 2014-12-06 | cif/ Adding structures of 4341769, 4341770, 4341771, 4341772, 4341773 via cif-deposit CGI script. |
4341770.cif |
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Users of the data should acknowledge the original authors of the
structural data.