Crystallography Open Database

Information card for entry 7239368

Preview

Coordinates	7239368.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	'diaqua 1-((4-(2-(4-nitrophenyl)hydrazono)-1-oxo-1,4-dihydronaphthalen-2-yl) methyl)piperidin-1-ium chloride'
Formula	C22 H27 Cl N4 O5
Calculated formula	C22 H27 Cl N4 O5
Title of publication	Controlled tautomerism ‒ switching caused by an “underground” anionic effect
Authors of publication	Antonov, Liudmil; Deneva, Vera; Kurteva, Vanya; Nedeltcheva, Daniela; Crochet, Aurelien; Fromm, Katharina M.
Journal of publication	RSC Advances
Year of publication	2013
Journal volume	3
Journal issue	47
Pages of publication	25410
a	6.9584 ± 0.0006 Å
b	12.8269 ± 0.0011 Å
c	13.1334 ± 0.0011 Å
α	76.183 ± 0.007°
β	85.273 ± 0.007°
γ	86.982 ± 0.007°
Cell volume	1133.77 ± 0.17 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0618
Residual factor for significantly intense reflections	0.0362
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	0.964
Diffraction radiation probe	x-ray
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
244670 (current)	2019-11-28	cif/ Adding structures of 7239362, 7239363, 7239364, 7239365, 7239366, 7239367, 7239368 via cif-deposit CGI script.	7239368.cif