Crystallography Open Database

Information card for entry 7157356

Preview

Coordinates	7157356.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H16 N2 Se
Calculated formula	C21 H16 N2 Se
SMILES	c1ccccc1c1c(c(c2ccccc2)n[nH]1)[Se]c1ccccc1
Title of publication	Iron(iii) chloride-promoted cyclization of α,β-alkynic tosylhydrazones with diselenides: synthesis of 4-(arylselanyl)-1H-pyrazoles.
Authors of publication	Yao, Hai-Feng; Li, Fang-Hui; Li, Jian; Wang, Shun-Yi; Ji, Shun-Jun
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	10
Pages of publication	1987 - 1993
a	10.244 ± 0.002 Å
b	9.6663 ± 0.0019 Å
c	16.765 ± 0.003 Å
α	90°
β	92.91 ± 0.03°
γ	90°
Cell volume	1658 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150.15 K
Number of distinct elements	4
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	0.0314
Residual factor for significantly intense reflections	0.0295
Weighted residual factors for significantly intense reflections	0.0818
Weighted residual factors for all reflections included in the refinement	0.0828
Goodness-of-fit parameter for all reflections included in the refinement	1.169
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
250360 (current)	2020-04-05	cif/ Updating files of 7157356 Original log message: Adding full bibliography for 7157356.cif.	7157356.cif
248278	2020-02-19	cif/ Adding structures of 7157356 via cif-deposit CGI script.	7157356.cif