Crystallography Open Database

Information card for entry 7247704

Preview

Coordinates	7247704.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H14 F7 N O3 S
Calculated formula	C19 H14 F7 N O3 S
SMILES	S(=O)(=O)(N/C(=C\C(=O)C(F)(F)C(F)(F)C(F)(F)F)c1ccccc1)c1ccc(cc1)C
Title of publication	Water-promoted defluorinative synthesis of fluoroalkylated 1,5-diazapentadienes by using (NH4)2CO3 as an NH2 and NH source
Authors of publication	Han, Wei; Chen, Yu-Lan; Tang, Xi; Zhou, Jie; Ma, Mengtao; Shen, Zhi-Liang; Chu, Xue-Qiang
Journal of publication	Green Chemistry
Year of publication	2023
Journal volume	25
Journal issue	23
Pages of publication	9672 - 9679
a	6.2755 ± 0.001 Å
b	8.141 ± 0.0009 Å
c	19.0094 ± 0.0012 Å
α	81.051 ± 0.007°
β	85.123 ± 0.009°
γ	84.276 ± 0.011°
Cell volume	952.2 ± 0.2 Å³
Cell temperature	150 ± 0.1 K
Ambient diffraction temperature	150 ± 0.1 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.106
Residual factor for significantly intense reflections	0.0955
Weighted residual factors for significantly intense reflections	0.268
Weighted residual factors for all reflections included in the refinement	0.2865
Goodness-of-fit parameter for all reflections included in the refinement	1.087
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
288821 (current)	2024-01-06	cif/ Updating files of 7247703, 7247704 Original log message: Adding full bibliography for 7247703--7247704.cif.	7247704.cif
287534	2023-11-11	cif/ Adding structures of 7247703, 7247704 via cif-deposit CGI script.	7247704.cif