Crystallography Open Database

Information card for entry 7708089

Preview

Coordinates	7708089.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H24 Eu F9 N2 O7
Calculated formula	C41 H24 Eu F9 N2 O7
Title of publication	Theoretical chemistry-handled strategy for the rational design of new luminescent lanthanide complexes: An approach from multireference SOC-NEVPT2 method
Authors of publication	Cantero-López, Plinio; Santoyo-Flores, Julian; Carreño, Alexander; Fuentes, Juan; Vega, Andres; Ramirez-Osorio, Angelica; Ortiz, Alejandro; Illicachi, Luis alberto; Olea, Andres; Sánchezc , Julio; Páez-Hernández, Dayán
Journal of publication	Dalton Transactions
Year of publication	2021
a	12.75 ± 0.002 Å
b	18.005 ± 0.003 Å
c	16.951 ± 0.003 Å
α	90°
β	98.825 ± 0.002°
γ	90°
Cell volume	3845.3 ± 1.1 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	6
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	0.0521
Residual factor for significantly intense reflections	0.0313
Weighted residual factors for significantly intense reflections	0.0584
Weighted residual factors for all reflections included in the refinement	0.0669
Goodness-of-fit parameter for all reflections included in the refinement	1.014
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
268144 (current)	2021-08-20	cif/ Adding structures of 7708089 via cif-deposit CGI script.	7708089.cif