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Information card for entry 1512912
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| Coordinates | 1512912.cif |
|---|---|
| External links | PubChem |
| Common name | (9a) Zr5(m-O)3(OPc)6(Onep)8 |
|---|---|
| Formula | C64 H130 O23 Zr5 |
| Calculated formula | C64 H130 O23 Zr5 |
| SMILES | [Zr]1234(OCC(C)(C)C)[O]([Zr]5([O]=C(O[Zr]678([O]=C(O[Zr]9%10([O]([Zr](OCC(C)(C)C)([O]=C(O9)C(C)C)(OC(=[O]6)C(C)C)([O]37)[O]8%10)CC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C)C(C)C)([O]=C(O2)C(C)C)[O]45)C(C)C)(OCC(C)(C)C)(OCC(C)(C)C)[O]=C(O1)C(C)C)CC(C)(C)C |
| Title of publication | Structurally characterized carboxylic acid modified zirconium alkoxides for the production of zirconium oxide thin films |
| Authors of publication | Timothy J. Boyle; Leigh Anna M. Ottley; Mark A. Rodriguez |
| Journal of publication | Personal Communication to COD |
| Year of publication | 2013 |
| a | 14.316 ± 0.002 Å |
| b | 14.728 ± 0.002 Å |
| c | 25.401 ± 0.004 Å |
| α | 81.535 ± 0.003° |
| β | 84.447 ± 0.003° |
| γ | 61.118 ± 0.003° |
| Cell volume | 4636.4 ± 1.2 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1244 |
| Residual factor for significantly intense reflections | 0.0783 |
| Weighted residual factors for significantly intense reflections | 0.1829 |
| Weighted residual factors for all reflections included in the refinement | 0.2053 |
| 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 | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301776 (current) | 2025-08-18 | Add cross-references to PubChem compounds in COD range 1/51 Each referenced PubChem compound corresponds to the full crystal structure. |
1512912.cif |
| 176729 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1512912.cif |
| 91082 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Ressigning 1512912.cif and 1512901.cif as "Personal Communications" since the could not be assigned to published structures. |
1512912.cif |
| 91065 | 2013-12-06 | cif/ Adding structures of 1512905, 1512906, 1512907, 1512908, 1512909, 1512910, 1512911, 1512912, 1512913, 1512914 via cif-deposit CGI script. |
1512912.cif |
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Users of the data should acknowledge the original authors of the
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