Crystallography Open Database

Information card for entry 1542280

Preview

Coordinates	1542280.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C10 H16 N6 Na O6 V
Calculated formula	C10 H16 N6 Na O6 V
SMILES	C12=[N]3C(CCC1)=NO[V]143([N]3=C(N=[O]4)CCCC3=NO1)[O]=N2.[Na+].O.O
Title of publication	Structural and spectroscopic studies of a rare non-oxido V(v) complex crystallized from aqueous solution
Authors of publication	Leggett, C. J.; Parker, B. F.; Teat, S. J.; Zhang, Z.; Dau, P. D.; Lukens, W. W.; Peterson, S. M.; Cardenas, A. J. P.; Warner, M. G.; Gibson, J. K.; Arnold, J.; Rao, L.
Journal of publication	Chem. Sci.
Year of publication	2016
Journal volume	7
Journal issue	4
Pages of publication	2775
a	7.9375 ± 0.0003 Å
b	8.7365 ± 0.0004 Å
c	12.1972 ± 0.0005 Å
α	102.684 ± 0.002°
β	107.187 ± 0.002°
γ	103.796 ± 0.002°
Cell volume	745.41 ± 0.06 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0301
Residual factor for significantly intense reflections	0.0263
Weighted residual factors for significantly intense reflections	0.0707
Weighted residual factors for all reflections included in the refinement	0.0729
Goodness-of-fit parameter for all reflections included in the refinement	1.034
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
181584 (current)	2016-04-05	cif/ Updating files of 1542280, 1542281 Original log message: Adding full bibliography for 1542280--1542281.cif.	1542280.cif
174478	2016-01-15	cif/ Adding structures of 1542280, 1542281 via cif-deposit CGI script.	1542280.cif