Crystallography Open Database

Information card for entry 7221665

Preview

Coordinates	7221665.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C40 H26 Er F9 N2 O6
Calculated formula	C40 H26 Er F9 N2 O6
SMILES	[Er]1234([O]=C(C=C(O1)c1ccccc1)C(F)(F)F)(OC(=CC(=[O]2)C(F)(F)F)c1ccccc1)([O]=C(C=C(O3)c1ccccc1)C(F)(F)F)[n]1ccccc1c1[n]4cccc1
Title of publication	NIR luminescence of a series of benzoyltrifluoroacetone erbium complexes
Authors of publication	Sun, Qingyan; Yan, Pengfei; Niu, Wanying; chu, wenyi; Yao, Xu; An, Guanghui; Li, Guangming
Journal of publication	RSC Adv.
Year of publication	2015
a	11.116 ± 0.005 Å
b	22.589 ± 0.005 Å
c	17.17 ± 0.005 Å
α	90°
β	114.87 ± 0.019°
γ	90°
Cell volume	3912 ± 2 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/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0543
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0872
Weighted residual factors for all reflections included in the refinement	0.097
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
176428 (current)	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	7221665.cif
152580	2015-07-28	cif/ Adding structures of 7221664, 7221665, 7221666, 7221667, 7221668 via cif-deposit CGI script.	7221665.cif