Crystallography Open Database

Information card for entry 7218099

Preview

Coordinates	7218099.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	(4Z,4'E,4"E)-4,4',4"-(((nitrilotris(ethane-2,1-diyl)tris (azanediyl))tris(methanylylidene))tris(3-methyl-1-(p-tolyl)- 1H-pyrazol-5(4H)-one
Formula	C42 H48 N10 O3
Calculated formula	C42 H48 N10 O3
SMILES	N1(N=C(/C(C1=O)=C/NCCN(CCN/C=C1/C(=NN(C1=O)c1ccc(cc1)C)C)CCN/C=C1/C(=NN(C1=O)c1ccc(cc1)C)C)C)c1ccc(cc1)C
Title of publication	C3 Symmetric vanadium(III) complexes with O,N-chelating hexadentate tripodal ligands of pyrazolone
Authors of publication	Jadeja, Rajendrasinh; Parihar, Sanjay; Gupta, Vivek
Journal of publication	RSC Adv.
Year of publication	2014
a	10.5266 ± 0.0005 Å
b	13.6775 ± 0.0007 Å
c	14.9717 ± 0.0006 Å
α	65.299 ± 0.004°
β	89.444 ± 0.005°
γ	84.799 ± 0.005°
Cell volume	1949.35 ± 0.17 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.141
Residual factor for significantly intense reflections	0.0595
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.006
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
180511 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/80.	7218099.cif
123735	2014-09-12	cif/ Adding structures of 7218099, 7218100, 7218101 via cif-deposit CGI script.	7218099.cif