Crystallography Open Database

Information card for entry 7247703

Preview

Coordinates	7247703.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H8 F7 N3
Calculated formula	C13 H8 F7 N3
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	11.5372 ± 0.0011 Å
b	11.7335 ± 0.0009 Å
c	10.3893 ± 0.0009 Å
α	90°
β	104.132 ± 0.009°
γ	90°
Cell volume	1363.9 ± 0.2 Å³
Cell temperature	199.99 ± 0.1 K
Ambient diffraction temperature	199.99 ± 0.1 K
Number of distinct elements	4
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	0.0479
Residual factor for significantly intense reflections	0.0395
Weighted residual factors for significantly intense reflections	0.0986
Weighted residual factors for all reflections included in the refinement	0.1047
Goodness-of-fit parameter for all reflections included in the refinement	1.069
Diffraction radiation probe	x-ray
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
288821 (current)	2024-01-06	cif/ Updating files of 7247703, 7247704 Original log message: Adding full bibliography for 7247703--7247704.cif.	7247703.cif
287534	2023-11-11	cif/ Adding structures of 7247703, 7247704 via cif-deposit CGI script.	7247703.cif