Crystallography Open Database

Information card for entry 4514154

Preview

Coordinates	4514154.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C16 H11 F5 N3 O7 V
Calculated formula	C16 H11 F5 N3 O7 V
SMILES	[V]12([N](=Cc3c(ccc(c3)N(=O)=O)O2)N=C(c2c(c(c(c(c2F)F)F)F)F)O1)(=O)(OC)[OH]C
Title of publication	Kinetics and DFT Studies of Photoredox Carbon‒Carbon Bond Cleavage Reactions by Molecular Vanadium Catalysts under Ambient Conditions
Authors of publication	Gazi, Sarifuddin; Đokić, Miloš; Moeljadi, Adhitya Mangala Putra; Ganguly, Rakesh; Hirao, Hajime; Soo, Han Sen
Journal of publication	ACS Catalysis
Year of publication	2017
Journal volume	7
Journal issue	7
Pages of publication	4682
a	7.8153 ± 0.0007 Å
b	11.0933 ± 0.001 Å
c	11.0932 ± 0.0012 Å
α	78.955 ± 0.007°
β	85.104 ± 0.007°
γ	77.783 ± 0.006°
Cell volume	921.55 ± 0.16 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1149
Residual factor for significantly intense reflections	0.0548
Weighted residual factors for significantly intense reflections	0.0998
Weighted residual factors for all reflections included in the refinement	0.1218
Goodness-of-fit parameter for all reflections included in the refinement	0.981
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
199567 (current)	2017-08-05	cif/ Updating files of 4514154 Original log message: Adding full bibliography for 4514154.cif.	4514154.cif
197888	2017-06-17	cif/ Adding structures of 4514154 via cif-deposit CGI script.	4514154.cif