Crystallography Open Database

Information card for entry 2240764

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Structure parameters

Chemical name	Triaqua(4-cyanobenzoato-κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)zinc 4-cyanobenzoate
Formula	C22 H20 N4 O8 Zn
Calculated formula	C22 H20 N4 O8 Zn
SMILES	[Zn]1([O]=C(O1)c1ccc(cc1)C#N)([OH2])([OH2])([OH2])[n]1cccc(c1)C(=O)N.O=C([O-])c1ccc(cc1)C#N
Title of publication	Crystal structure of triaqua(4-cyanobenzoato-κ^2^<i>O</i>,<i>O</i>')(nicotinamide-κ<i>N</i>^1^)zinc 4-cyanobenzoate
Authors of publication	Aşkın, Gülçin Şefiye; Necefoğlu, Hacali; Yılmaz Nayir, Gamze; Çatak Çelik, Raziye; Hökelek, Tuncer
Journal of publication	Acta Crystallographica Section E
Year of publication	2015
Journal volume	71
Journal issue	6
Pages of publication	684 - 686
a	6.0858 ± 0.0002 Å
b	8.7031 ± 0.0003 Å
c	22.2357 ± 0.0006 Å
α	81.882 ± 0.002°
β	87.806 ± 0.003°
γ	88.007 ± 0.003°
Cell volume	1164.55 ± 0.06 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 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	0.033
Residual factor for significantly intense reflections	0.0304
Weighted residual factors for significantly intense reflections	0.0787
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.047
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181907 (current)	2016-04-06	hkl/2/24/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/24/07	2240764.cif 2240764.hkl
137297	2015-05-24	cif/ hkl/ Adding structures of 2240764 via cif-deposit CGI script.	2240764.cif 2240764.hkl