Crystallography Open Database

Information card for entry 7218100

Preview

Coordinates	7218100.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	4,4'-((1E,1'E)-((((2-(((Z)-(3-methyl-5-oxo-1-phenyl-1H-pyrazol-4(5H)-ylidene)methyl)amino)ethyl)azanediyl)bis(ethane-2,1-diyl))bis(azanylylidene))bis(methanylylidene))bis(3-methyl-1-phenyl-1H-pyrazol-5(4H)-one)
Formula	C39 H42 N10 O3
Calculated formula	C39 H42 N10 O3
SMILES	O=C1N(N=C(/C1=C/NCCN(CCN/C=C1\C(=O)N(N=C1C)c1ccccc1)CCN/C=C1/C(=NN(c2ccccc2)C1=O)C)C)c1ccccc1
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	10.531 ± 0.0011 Å
b	12.233 ± 0.0012 Å
c	14.8664 ± 0.0015 Å
α	113.201 ± 0.002°
β	91.722 ± 0.002°
γ	92.732 ± 0.002°
Cell volume	1755.8 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 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	0.1117
Residual factor for significantly intense reflections	0.1013
Weighted residual factors for significantly intense reflections	0.2407
Weighted residual factors for all reflections included in the refinement	0.2476
Goodness-of-fit parameter for all reflections included in the refinement	1.147
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
180512 (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 7/21/81.	7218100.cif
123735	2014-09-12	cif/ Adding structures of 7218099, 7218100, 7218101 via cif-deposit CGI script.	7218100.cif