Crystallography Open Database

Information card for entry 7240163

Preview

Coordinates	7240163.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	Tris(2,4-pentanedionato-O,O')-vanadium(iii)
Formula	C15 H21 O6 V
Calculated formula	C15 H21 O6 V
SMILES	[V]123(OC(=CC(=[O]1)C)C)(OC(=CC(=[O]2)C)C)OC(=CC(=[O]3)C)C
Title of publication	Remarkable reversal of <sup>13</sup>C-NMR assignment in d<sup>1</sup>, d<sup>2</sup> compared to d<sup>8</sup>, d<sup>9</sup> acetylacetonate complexes: analysis and explanation based on solid-state MAS NMR and computations.
Authors of publication	Andersen, Anders B. A.; Pyykkönen, Ari; Jensen, Hans Jørgen Aa; McKee, Vickie; Vaara, Juha; Nielsen, Ulla Gro
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2020
Journal volume	22
Journal issue	15
Pages of publication	8048 - 8059
a	7.9785 ± 0.0003 Å
b	12.9974 ± 0.0005 Å
c	15.954 ± 0.0006 Å
α	90°
β	90.022 ± 0.004°
γ	90°
Cell volume	1654.43 ± 0.11 Å³
Cell temperature	100 ± 0.1 K
Ambient diffraction temperature	100 ± 0.1 K
Number of distinct elements	4
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	0.0474
Residual factor for significantly intense reflections	0.0465
Weighted residual factors for significantly intense reflections	0.1274
Weighted residual factors for all reflections included in the refinement	0.1291
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
251738 (current)	2020-05-05	cif/ Updating files of 7240163 Original log message: Adding full bibliography for 7240163.cif.	7240163.cif
249651	2020-03-24	cif/ Adding structures of 7240163 via cif-deposit CGI script.	7240163.cif