Crystallography Open Database

Information card for entry 7126495

Preview

Coordinates	7126495.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H2 F3 N3 O4 S
Calculated formula	C4 H2 F3 N3 O4 S
SMILES	S(=O)(=O)(n1cc(nc1)N(=O)=O)C(F)(F)F
Title of publication	A convenient reagent for the conversion of aldoximes into nitriles and isonitriles.
Authors of publication	Zhang, Wei; Lin, Jin-Hong; Zhang, Pengfei; Xiao, Ji-Chang
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2020
Journal volume	56
Journal issue	46
Pages of publication	6221 - 6224
a	12.0715 ± 0.0009 Å
b	5.7257 ± 0.0004 Å
c	12.5111 ± 0.001 Å
α	90°
β	101.199 ± 0.004°
γ	90°
Cell volume	848.27 ± 0.11 Å³
Cell temperature	170 ± 2 K
Ambient diffraction temperature	169.97 K
Number of distinct elements	6
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	0.0603
Residual factor for significantly intense reflections	0.0589
Weighted residual factors for significantly intense reflections	0.1458
Weighted residual factors for all reflections included in the refinement	0.1481
Goodness-of-fit parameter for all reflections included in the refinement	1.131
Diffraction radiation wavelength	1.34139 Å
Diffraction radiation type	GaKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253792 (current)	2020-07-06	cif/ Updating files of 7126495 Original log message: Adding full bibliography for 7126495.cif.	7126495.cif
251785	2020-05-06	cif/ Adding structures of 7126495 via cif-deposit CGI script.	7126495.cif