Crystallography Open Database

Information card for entry 7233197

Preview

Coordinates	7233197.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	tris(1,1,1-trifluoro-5,5-dimethyl-2,4-hexanedionate) mono(bathophenanthroline)erbium(III)
Formula	C48 H46 Er F9 N2 O6
Calculated formula	C48 H46 Er F9 N2 O6
SMILES	[Er]1234([n]5ccc(c6c5c5[n]1ccc(c5cc6)c1ccccc1)c1ccccc1)([O]=C(C=C(C(F)(F)F)O2)C(C)(C)C)(OC(=CC(=[O]3)C(F)(F)F)C(C)(C)C)[O]=C(C(F)(F)F)C=C(C(C)(C)C)O4
Title of publication	Novel erbium(III) fluorinated beta-diketonate complexes with N,N-donors for optoelectronics: from synthesis to solution-processed devices
Authors of publication	Pablo Martin-Ramos; Manuela Ramos Silva; Carmen Coya; Carlos Zaldo; Angel Luis Alvarez; Susana Alvarez-Garcia; Ana M. Matos Beja; Jesus Martin-Gil
Journal of publication	Journal of Materials Chemistry C
Year of publication	2013
Journal volume	1
Pages of publication	2725 - 2734
a	16.463 ± 0.0005 Å
b	14.2801 ± 0.0004 Å
c	21.6052 ± 0.0007 Å
α	90°
β	99.901 ± 0.002°
γ	90°
Cell volume	5003.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/a 1
Hall space group symbol	-P 2yab
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.0519
Weighted residual factors for significantly intense reflections	0.0969
Weighted residual factors for all reflections included in the refinement	0.1248
Goodness-of-fit parameter for all reflections included in the refinement	0.943
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
217147 (current)	2019-07-18	cif/ Adding structures of 7233197 via cif-deposit CGI script.	7233197.cif