Crystallography Open Database

Information card for entry 1566050

Preview

Coordinates	1566050.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H22 Cl3 Er F3 N3 O7
Calculated formula	C36 H22 Cl3 Er F3 N3 O7
SMILES	[Er]123([n]4ccccc4c4[n]1c(ccc4)c1[n]2cccc1)([O]=C(O3)c1c(Cl)cc(F)cc1)(OC(=O)c1c(Cl)cc(F)cc1)(OC(=O)c1c(Cl)cc(F)cc1)[OH2]
Title of publication	Studies on preparation, crystal structure, thermal properties and fluorescence properties of rare earth complexes composed of 2-chloro-4-fluorobenzoic acid and 2,2':6′,2″-terpyridine
Authors of publication	Geng, Shuo; Ren, Ning; Zhang, Ying-Ying; Tang, Kun; Zhang, Jian-Jun
Journal of publication	Journal of Solid State Chemistry
Year of publication	2022
Journal volume	305
Pages of publication	122633
a	15.3166 ± 0.0014 Å
b	21.618 ± 0.002 Å
c	10.8184 ± 0.0011 Å
α	90°
β	110.121 ± 0.004°
γ	90°
Cell volume	3363.5 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	7
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	0.0967
Residual factor for significantly intense reflections	0.057
Weighted residual factors for significantly intense reflections	0.1349
Weighted residual factors for all reflections included in the refinement	0.1518
Goodness-of-fit parameter for all reflections included in the refinement	1.046
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
272150 (current)	2022-01-20	cif/ Adding structures of 1566050, 1566051, 1566052, 1566053 via cif-deposit CGI script.	1566050.cif