Crystallography Open Database

Information card for entry 7062142

Preview

Coordinates	7062142.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H7 F3 N2 Se
Calculated formula	C13 H7 F3 N2 Se
SMILES	[Se]=C1N(C=C2N1C=CC=C2)c1c(F)cc(F)cc1F
Title of publication	Electronic properties and supramolecular study of selenoureas with fluorinated-NHC ligands derived from imidazo[1,5-a]pyridines
Authors of publication	Turcio-García, Luis Ángel; Valdés, Hugo; Arenaza-Corona, Antonino; Hernández-Ortega, Simón; Morales-Morales, David
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	4
Pages of publication	2090 - 2095
a	7.2127 ± 0.0006 Å
b	7.3918 ± 0.0006 Å
c	12.6208 ± 0.0011 Å
α	89.679 ± 0.003°
β	84.022 ± 0.003°
γ	62.497 ± 0.003°
Cell volume	592.9 ± 0.09 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0886
Residual factor for significantly intense reflections	0.0731
Weighted residual factors for significantly intense reflections	0.1601
Weighted residual factors for all reflections included in the refinement	0.1694
Goodness-of-fit parameter for all reflections included in the refinement	1.165
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
281517 (current)	2023-03-04	cif/ Updating files of 7062140, 7062141, 7062142, 7062143, 7062144, 7062145 Original log message: Adding full bibliography for 7062140--7062145.cif.	7062142.cif
279797	2022-12-08	cif/ Adding structures of 7062140, 7062141, 7062142, 7062143, 7062144, 7062145 via cif-deposit CGI script.	7062142.cif