Crystallography Open Database

Information card for entry 1531040

Preview

Coordinates	1531040.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H16 F N2 O5 V
Calculated formula	C16 H16 F N2 O5 V
SMILES	[V]12([N](=Cc3c(cccc3)O2)N=C(c2ccc(cc2)F)O1)(=O)([OH]C)OC
Title of publication	Selective photocatalytic C‒C bond cleavage under ambient conditions with earth abundant vanadium complexes
Authors of publication	Gazi, Sarifuddin; Hung Ng, Wilson Kwok; Ganguly, Rakesh; Putra Moeljadi, Adhitya Mangala; Hirao, Hajime; Soo, Han Sen
Journal of publication	Chem. Sci.
Year of publication	2015
Journal volume	6
Journal issue	12
Pages of publication	7130
a	7.9908 ± 0.0003 Å
b	17.1771 ± 0.0006 Å
c	11.9692 ± 0.0005 Å
α	90°
β	100.208 ± 0.0018°
γ	90°
Cell volume	1616.87 ± 0.11 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 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	0.0426
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0816
Weighted residual factors for all reflections included in the refinement	0.0872
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
170976 (current)	2015-12-09	cif/ Updating files of 1531040, 1531041, 1531042 Original log message: Adding full bibliography for 1531040--1531042.cif.	1531040.cif
156309	2015-09-15	cif/ Adding structures of 1531040, 1531041, 1531042 via cif-deposit CGI script.	1531040.cif