Crystallography Open Database

Information card for entry 1564041

Preview

Coordinates	1564041.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69 H71 Lu N14 O6
Calculated formula	C69 H71 Lu N14 O6
SMILES	[Lu]1234([n]5cccc6c5c5c(cc6)ccc[n]15)(OC(=CC(=[O]2)c1cn(nc1C)C)c1cn(nc1C)C)([O]=C(C=C(O3)c1cn(nc1C)C)c1cn(nc1C)C)OC(=CC(=[O]4)c1cn(nc1C)C)c1cn(nc1C)C.c1ccccc1.c1ccccc1.c1ccccc1
Title of publication	Synthesis, crystal structure and photophysical properties of mixed-ligand lanthanide complexes with 1,3-diketonates bearing pyrazole moieties and 1,10-phenanthroline
Authors of publication	Taydakov, Ilya V.; Korshunov, Vladislav M.; Belousov, Yuriy A.; Nelyubina, Yulia V.; Marchetti, Fabio; Pettinari, Riccardo; Pettinari, Claudio
Journal of publication	Inorganica Chimica Acta
Year of publication	2020
Journal volume	513
Pages of publication	119922
a	12.0434 ± 0.0007 Å
b	20.1747 ± 0.0011 Å
c	27.3239 ± 0.0016 Å
α	90°
β	97.46 ± 0.001°
γ	90°
Cell volume	6582.7 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120.15 K
Number of distinct elements	5
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	0.066
Residual factor for significantly intense reflections	0.0413
Weighted residual factors for significantly intense reflections	0.0865
Weighted residual factors for all reflections included in the refinement	0.0974
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
267379 (current)	2021-07-08	cif/ Adding structures of 1564039, 1564040, 1564041 via cif-deposit CGI script.	1564041.cif