Crystallography Open Database

Information card for entry 7113327

Preview

Coordinates	7113327.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H27 Cl N4 O9 V
Calculated formula	C26 H27 Cl N4 O9 V
SMILES	[V]123(=O)(Oc4c(C=[N]3c3c(O1)cccc3)c(c[nH+]c4C)CO)[n]1ccccc1c1[n]2cccc1.Cl(=O)(=O)(=O)[O-].OCC
Title of publication	Endoplasmic reticulum targeted chemotherapeutics: the remarkable photo-cytotoxicity of an oxovanadium(IV) vitamin-B6 complex in visible light
Authors of publication	Samya Banerjee; Akanksha Dixit; Radhika N. Shridharan; Anjali A. Karande; Akhil R. Chakravarty
Journal of publication	Chem.Commun.
Year of publication	2014
Journal volume	50
Pages of publication	5590
a	9.4205 ± 0.0005 Å
b	11.9369 ± 0.0011 Å
c	13.5029 ± 0.0011 Å
α	68.758 ± 0.008°
β	77.535 ± 0.005°
γ	84.902 ± 0.006°
Cell volume	1381.8 ± 0.2 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0862
Residual factor for significantly intense reflections	0.0578
Weighted residual factors for significantly intense reflections	0.1246
Weighted residual factors for all reflections included in the refinement	0.1439
Goodness-of-fit parameter for all reflections included in the refinement	1.036
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
180247 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/33.	7113327.cif
114049	2014-05-21	cif/ Adding structures of 7113327 via cif-deposit CGI script.	7113327.cif