Crystallography Open Database

Information card for entry 7000243

Preview

Coordinates	7000243.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C27 H36 O16 Zr
Calculated formula	C27 H36 O16 Zr
SMILES	[Zr]1234(OC(=CC(OC)=[O]1)OC)([O]=C(OC)C=C(OC)O2)([O]=C(OC)C=C(OC)O3)OC(=CC(OC)=[O]4)OC.c1ccccc1C
Title of publication	Monomeric malonate precursors for the MOCVD of HfO2 and ZrO2 thin films
Authors of publication	Pothiraja, Ramasamy; Milanov, Andrian; Parala, Harish; Winter, Manuela; Fischer, Roland A.; Devi, Anjana
Journal of publication	Dalton Transactions
Year of publication	2009
Journal issue	4
Pages of publication	654
a	10.9113 ± 0.0003 Å
b	13.664 ± 0.0006 Å
c	21.4648 ± 0.0008 Å
α	90°
β	97.516 ± 0.003°
γ	90°
Cell volume	3172.7 ± 0.2 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.044
Residual factor for significantly intense reflections	0.0303
Weighted residual factors for significantly intense reflections	0.0758
Weighted residual factors for all reflections included in the refinement	0.0786
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
179680 (current)	2016-03-24	cif/7/00/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/00/02.	7000243.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7000243.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7000243.cif
1143	2010-05-03	cif/7/ Adding CIFs from Dalton-Trans-2009/ deposition.	7000243.cif