Crystallography Open Database

Information card for entry 7240814

Preview

Coordinates	7240814.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C7 H5 F2 N O
Calculated formula	C7 H5 F2 N O
SMILES	c1c(cc(cc1F)NC=O)F
Title of publication	Tetracoordinate borates as catalysts for reductive formylation of amines with carbon dioxide
Authors of publication	Jiang, Xiaolin; Huang, Zijun; Makha, Mohamed; Du, Chen-Xia; Zhao, Dongmei; Wang, Fang; Li, Yuehui
Journal of publication	Green Chemistry
Year of publication	2020
Journal volume	22
Journal issue	16
Pages of publication	5317 - 5324
a	4.352 ± 0.0008 Å
b	10.59 ± 0.002 Å
c	14.532 ± 0.003 Å
α	90°
β	98.269 ± 0.002°
γ	90°
Cell volume	662.8 ± 0.2 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
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	0.0474
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1345
Weighted residual factors for all reflections included in the refinement	0.1444
Goodness-of-fit parameter for all reflections included in the refinement	0.999
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
257602 (current)	2020-10-06	cif/ Updating files of 7240814 Original log message: Adding full bibliography for 7240814.cif.	7240814.cif
256126	2020-09-06	cif/ Updating files of 7240814 Original log message: Adding full bibliography for 7240814.cif.	7240814.cif
253650	2020-07-02	cif/ Adding structures of 7240814 via cif-deposit CGI script.	7240814.cif