Crystallography Open Database

Information card for entry 7062063

7062062 << 7062063 >> 7062064

Preview

Coordinates	7062063.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	C25 H17 N1 Se1
Formula	C25 H17 N Se
Calculated formula	C25 H17 N Se
SMILES	c1(ccccc1)[Se]c1c2cccnc2c2c(c1c1ccccc1)cccc2
Title of publication	Synthesis and biological evaluation of 5-chalcogenyl-benzo[h]quinolines via photocyclization of arylethynylpyridine derivatives
Authors of publication	Peglow, Thiago J.; Martins, Carolina C.; da Motta, Ketlyn P.; Luchese, Cristiane; Wilhelm, Ethel A.; Stieler, Rafael; Schneider, Paulo H.
Journal of publication	New Journal of Chemistry
Year of publication	2022
Journal volume	46
Journal issue	48
Pages of publication	23030 - 23038
a	10.0656 ± 0.0002 Å
b	10.1363 ± 0.0002 Å
c	19.2948 ± 0.0004 Å
α	103.33 ± 0.001°
β	94.428 ± 0.001°
γ	94.813 ± 0.001°
Cell volume	1899.33 ± 0.07 Å³
Cell temperature	299 ± 2 K
Ambient diffraction temperature	299 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0318
Weighted residual factors for significantly intense reflections	0.0841
Weighted residual factors for all reflections included in the refinement	0.0879
Goodness-of-fit parameter for all reflections included in the refinement	1.031
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
297289 (current)	2025-01-11	cif/7: Updating Z values and formulae	7062063.cif
280209	2023-01-06	cif/ Updating files of 7062063 Original log message: Adding full bibliography for 7062063.cif.	7062063.cif
279130	2022-11-09	cif/ Adding structures of 7062063 via cif-deposit CGI script.	7062063.cif