Crystallography Open Database

Information card for entry 7054525

Preview

Coordinates	7054525.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C22 H18 N3 O5.5 V
Calculated formula	C22 H18 N3 O5.5 V
SMILES	[n]12[V]34([N](CC(=O)O3)=Cc3c(O4)cccc3)(=O)[n]3cccc4c3c2c(cc4)ccc1.OC.O
Title of publication	Peroxo- and oxovanadium(iv) complexes with tridentate N-heterocycle ligands: synthesis, structure, and catalytic performance
Authors of publication	Ma, Xi Tong; Xing, Na; Yan, Zhi Dan; Zhang, Xiao Xi; Wu, Qiong; Xing, Yong Heng
Journal of publication	New J. Chem.
Year of publication	2015
Journal volume	39
Journal issue	2
Pages of publication	1067
a	21.563 ± 0.004 Å
b	21.563 ± 0.004 Å
c	24.14 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	9720 ± 4 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.0874
Residual factor for significantly intense reflections	0.0632
Weighted residual factors for significantly intense reflections	0.172
Weighted residual factors for all reflections included in the refinement	0.2031
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
206958 (current)	2018-03-15	Fixing many Z values and formulae detected when treating files that initially displayed Z' < 1	7054525.cif
180099	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/45.	7054525.cif
131094	2015-02-04	cif/ Updating files of 7054523, 7054524, 7054525 Original log message: Adding full bibliography for 7054523--7054525.cif.	7054525.cif
126136	2014-11-01	cif/ Adding structures of 7054523, 7054524, 7054525 via cif-deposit CGI script.	7054525.cif