Crystallography Open Database

Information card for entry 1512906

Preview

Coordinates	1512906.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(3) Zr3(O)(OAc)5(OPri)5
Formula	C25 H50 O16 Zr3
Calculated formula	C25 H50 O16 Zr3
SMILES	[Zr]1234([O]5[Zr]6([O]1C(C)C)([O]([Zr]15([O]=C(O6)C)([O]=C(O3)C)(OC(=[O]1)C)OC(C)C)C(C)C)([O]=C(O2)C)OC(C)C)([O]=C(O4)C)OC(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	9.8983 ± 0.0018 Å
b	10.6175 ± 0.0019 Å
c	18.776 ± 0.003 Å
α	80.995 ± 0.003°
β	75.404 ± 0.003°
γ	84.231 ± 0.003°
Cell volume	1882.2 ± 0.6 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	0.0645
Residual factor for significantly intense reflections	0.0398
Weighted residual factors for significantly intense reflections	0.0877
Weighted residual factors for all reflections included in the refinement	0.105
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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
176729 (current)	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.	1512906.cif
91065	2013-12-06	cif/ Adding structures of 1512905, 1512906, 1512907, 1512908, 1512909, 1512910, 1512911, 1512912, 1512913, 1512914 via cif-deposit CGI script.	1512906.cif