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Information card for entry 1512914
Preview
| Coordinates | 1512914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | (11) Zr5(O)3(ONc)6(ONep)8*(HONep)+0.5(Tol) |
|---|---|
| Formula | C84.5 H170 O24 Zr5 |
| Calculated formula | C81 H165 O24 Zr5 |
| SMILES | [Zr]123(OCC(C)(C)C)([O]([Zr]45([O]2[Zr]267([O]=C(O4)CC(C)(C)C)(OC(=[O]1)CC(C)(C)C)[O]5[Zr]14([O]6[Zr]([O]=C(O2)CC(C)(C)C)(OC(=[O]1)CC(C)(C)C)([O]4CC(C)(C)C)(OCC(C)(C)C)OCC(C)(C)C)([O]=C(O7)CC(C)(C)C)OCC(C)(C)C)(OCC(C)(C)C)[O]=C(O3)CC(C)(C)C)CC(C)(C)C)OCC(C)(C)C.OCC(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 | Polyhedron |
| Year of publication | 2005 |
| Journal volume | 24 |
| Journal issue | 13 |
| Pages of publication | 1727 - 1738 |
| a | 15.051 ± 0.008 Å |
| b | 15.642 ± 0.009 Å |
| c | 25.761 ± 0.015 Å |
| α | 95.09 ± 0.011° |
| β | 93.18 ± 0.011° |
| γ | 117.329 ± 0.01° |
| Cell volume | 5335 ± 5 Å3 |
| Cell temperature | 168 ± 2 K |
| Ambient diffraction temperature | 168 ± 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 | 0.1238 |
| Residual factor for significantly intense reflections | 0.0658 |
| Weighted residual factors for significantly intense reflections | 0.1491 |
| Weighted residual factors for all reflections included in the refinement | 0.1704 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.986 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176435 (current) | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2. |
1512914.cif |
| 91080 | 2013-12-06 | cif/1/51/29/ (saulius@koala.ibt.lt) Updating 1512914.cif: Marking up disorder groups and attached hydrogen counts in this entry. The computed and the declared (in the _chemical_formula_sum data item) formulae do not match, though... |
1512914.cif |
| 91065 | 2013-12-06 | cif/ Adding structures of 1512905, 1512906, 1512907, 1512908, 1512909, 1512910, 1512911, 1512912, 1512913, 1512914 via cif-deposit CGI script. |
1512914.cif |
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Users of the data should acknowledge the original authors of the
structural data.