Crystallography Open Database

Information card for entry 7245306

Preview

Coordinates	7245306.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	NM-731
Formula	C27 H20 Se
Calculated formula	C27 H20 Se
SMILES	[Se](c1ccccc1)c1c(c2cccc(C)c2c2c1cccc2)c1ccccc1
Title of publication	Recyclable iodine-catalyzed radical selenylative annulation of 2-alkynyl biaryls with diselenides in water: a green approach to selanyl polycyclic aromatic hydrocarbons and polycyclic heteroaromatics
Authors of publication	Mukherjee, Nilanjana; Satyanarayana, Appanapalli N. V.; Singh, Priti; Dixit, Mudit; Chatterjee, Tanmay
Journal of publication	Green Chemistry
Year of publication	2022
Journal volume	24
Journal issue	18
Pages of publication	7029 - 7038
a	11.2182 ± 0.0003 Å
b	10.3531 ± 0.0003 Å
c	17.3831 ± 0.0005 Å
α	90°
β	100.258 ± 0.003°
γ	90°
Cell volume	1986.66 ± 0.1 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
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	0.0475
Residual factor for significantly intense reflections	0.0435
Weighted residual factors for significantly intense reflections	0.1215
Weighted residual factors for all reflections included in the refinement	0.1256
Goodness-of-fit parameter for all reflections included in the refinement	1.0185
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278430 (current)	2022-10-07	cif/ Updating files of 7245304, 7245305, 7245306 Original log message: Adding full bibliography for 7245304--7245306.cif.	7245306.cif
277232	2022-08-13	cif/ Adding structures of 7245304, 7245305, 7245306 via cif-deposit CGI script.	7245306.cif