Crystallography Open Database

Information card for entry 1513089

Preview

Coordinates	1513089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C17 H33 Er O10
Calculated formula	C17 H33 Er O10
SMILES	C1(C)=CC(C)=[O][Er]23(O1)(OC(=CC(=[O]2)C)C)([O]=C(C)C=C(C)O3)([OH2])[OH2].C(C)O.O
Title of publication	Effect of Fluorination on the Radiative Properties of Er3+Organic Complexes: An Opto-Structural Correlation Study
Authors of publication	Ye, H.-Q.; Peng, Y.; Li, Z.; Wang, C.-C.; Zheng, Y.-X.; Motevalli, M.; Wyatt, P. B.; Gillin, W. P.; Hernández, I.
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2013
Journal volume	117
Journal issue	45
Pages of publication	23970
a	10.4187 ± 0.0006 Å
b	19.6076 ± 0.0012 Å
c	10.9402 ± 0.0006 Å
α	90°
β	91.235 ± 0.001°
γ	90°
Cell volume	2234.4 ± 0.2 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0183
Residual factor for significantly intense reflections	0.0149
Weighted residual factors for significantly intense reflections	0.0312
Weighted residual factors for all reflections included in the refinement	0.0326
Goodness-of-fit parameter for all reflections included in the refinement	1.089
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.	1513089.cif
126004	2014-10-30	cod/ (saulius@kolibris) Adding full bibliographies to the recently deposited structures from RSS feeds.	1513089.cif
91683	2013-12-13	cif/ Adding structures of 1513089 via cif-deposit CGI script.	1513089.cif