Crystallography Open Database

Information card for entry 7157706

Preview

Coordinates	7157706.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H21 F N2 O2 S Se
Calculated formula	C28 H21 F N2 O2 S Se
Title of publication	Synthesis of organoselenyl isoquinolinium imides <i>via</i> iron(III) chloride-mediated tandem cyclization/selenation of <i>N</i>'-(2-alkynylbenzylidene)hydrazides and diselenides.
Authors of publication	Yao, Hai-Feng; Wang, Dian-Liang; Li, Fang-Hui; Wu, Bing; Cai, Zhong-Jian; Ji, Shun-Jun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	38
Pages of publication	7577 - 7584
a	13.215 ± 0.003 Å
b	11.927 ± 0.002 Å
c	15.344 ± 0.003 Å
α	90°
β	101.15 ± 0.03°
γ	90°
Cell volume	2372.8 ± 0.9 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	7
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	0.0416
Residual factor for significantly intense reflections	0.0382
Weighted residual factors for significantly intense reflections	0.0932
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.015
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
258980 (current)	2020-11-06	cif/ Updating files of 7157706 Original log message: Adding full bibliography for 7157706.cif.	7157706.cif
256491	2020-09-17	cif/ Adding structures of 7157706 via cif-deposit CGI script.	7157706.cif