Crystallography Open Database

Information card for entry 1512910

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Structure parameters

Common name	(8) Zr3(m-O)(OAc)3(ONep)7
Formula	C41 H86 O14 Zr3
Calculated formula	C41 H86 O14 Zr3
SMILES	[Zr]123([O]4[Zr]5([O]([Zr]4([O]=C(O1)C)(OCC(C)(C)C)(OCC(C)(C)C)OC(=[O]5)C)CC(C)(C)C)(OCC(C)(C)C)([O]2CC(C)(C)C)[O]=C(O3)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	23.789 ± 0.004 Å
b	9.2954 ± 0.0016 Å
c	27.339 ± 0.005 Å
α	90°
β	115.287 ± 0.003°
γ	90°
Cell volume	5466.2 ± 1.7 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1251
Residual factor for significantly intense reflections	0.0588
Weighted residual factors for significantly intense reflections	0.1299
Weighted residual factors for all reflections included in the refinement	0.1677
Goodness-of-fit parameter for all reflections included in the refinement	0.978
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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.	1512910.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.	1512910.cif
91065	2013-12-06	cif/ Adding structures of 1512905, 1512906, 1512907, 1512908, 1512909, 1512910, 1512911, 1512912, 1512913, 1512914 via cif-deposit CGI script.	1512910.cif