Crystallography Open Database

Information card for entry 7062140

Preview

Coordinates	7062140.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C15 H8 F6 N2 Se
Calculated formula	C15 H8 F6 N2 Se
SMILES	[Se]=C1N(C=C2N1C=CC=C2)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
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	4.4891 ± 0.0002 Å
b	12.7516 ± 0.0006 Å
c	25.5555 ± 0.0011 Å
α	90°
β	93.5677 ± 0.0014°
γ	90°
Cell volume	1460.04 ± 0.11 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0579
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.0757
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.078
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.	7062140.cif
279797	2022-12-08	cif/ Adding structures of 7062140, 7062141, 7062142, 7062143, 7062144, 7062145 via cif-deposit CGI script.	7062140.cif