Crystallography Open Database

Information card for entry 1529074

Preview

Coordinates	1529074.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	VOLF-1
Formula	C18 H18 F2 N O4 V
Calculated formula	C18 H18 F2 N O4 V
SMILES	[V]123(=O)OCC[N]3(Cc3c(O1)c(cc(F)c3)C)Cc1c(O2)c(cc(F)c1)C
Title of publication	Long-Lived LMCT in a d0Vanadium(V) Complex by Internal Conversion to a State of 3dxyCharacter
Authors of publication	Choing, Stephanie N.; Francis, Aaron J.; Clendenning, Graham; Schuurman, Michael S.; Sommer, Roger D.; Tamblyn, Isaac; Weare, Walter W.; Cuk, Tanja
Journal of publication	The Journal of Physical Chemistry C
Year of publication	2015
Journal volume	119
Journal issue	30
Pages of publication	17029
a	17.7691 ± 0.0006 Å
b	7.9596 ± 0.0002 Å
c	25.4492 ± 0.0008 Å
α	90°
β	107.241 ± 0.002°
γ	90°
Cell volume	3437.67 ± 0.18 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0553
Residual factor for significantly intense reflections	0.0389
Weighted residual factors for significantly intense reflections	0.091
Weighted residual factors for all reflections included in the refinement	0.0992
Goodness-of-fit parameter for all reflections included in the refinement	1.03
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
152882 (current)	2015-08-05	cif/ Updating files of 1529074 Original log message: Adding full bibliography for 1529074.cif.	1529074.cif
152054	2015-07-15	cif/ Adding structures of 1529074 via cif-deposit CGI script.	1529074.cif