Crystallography Open Database

Information card for entry 7062139

Preview

Coordinates	7062139.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H6 F7 N O2
Calculated formula	C12 H6 F7 N O2
SMILES	FC(F)(c1c(N)c2ccccc2oc1=O)C(F)(F)C(F)(F)F
Title of publication	Visible-light-induced mesoporous graphitic carbon nitride-catalyzed trifluoromethylation and perfluoroalkylation of 4-aminocoumarins
Authors of publication	Li, Ning-Bo; Gu, Shuo; Hu, Chu-Qian; Wang, Yu-Xin; Zhou, Xue; Qiao, Jie; Jiang, Jun; Ji, Hong-Tao; He, Wei-Min
Journal of publication	New Journal of Chemistry
Year of publication	2023
Journal volume	47
Journal issue	2
Pages of publication	660 - 665
a	7.214 ± 0.0012 Å
b	7.4875 ± 0.0012 Å
c	11.7137 ± 0.0018 Å
α	80.95 ± 0.005°
β	85.782 ± 0.005°
γ	80.9 ± 0.005°
Cell volume	616.2 ± 0.17 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273.15 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1012
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1639
Weighted residual factors for all reflections included in the refinement	0.1913
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
281523 (current)	2023-03-04	cif/ Updating files of 7062139 Original log message: Adding full bibliography for 7062139.cif.	7062139.cif
279796	2022-12-08	cif/ Adding structures of 7062139 via cif-deposit CGI script.	7062139.cif