Crystallography Open Database

Information card for entry 2241834

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Structure parameters

Chemical name	<i>trans</i>-Diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)zinc(II)
Formula	C36 H40 N6 O8 Zn
Calculated formula	C36 H40 N6 O8 Zn
SMILES	[Zn]([n]1cccc(c1)C(=O)N(CC)CC)([n]1cccc(c1)C(=O)N(CC)CC)(OC(=O)c1ccc(cc1)C#N)(OC(=O)c1ccc(cc1)C#N)([OH2])[OH2]
Title of publication	Crystal structure of <i>trans</i>-diaquabis(4-cyanobenzoato-κ<i>O</i>)bis(<i>N</i>,<i>N</i>-diethylnicotinamide-κ<i>N</i>)zinc(II)
Authors of publication	Akduran, Nurcan; Necefoğlu, Hacali; Aydoğdu, Ömer; Hökelek, Tuncer
Journal of publication	Acta Crystallographica Section E
Year of publication	2016
Journal volume	72
Journal issue	10
Pages of publication	1374 - 1376
a	7.4916 ± 0.0003 Å
b	8.5915 ± 0.0003 Å
c	15.0343 ± 0.0006 Å
α	86.363 ± 0.003°
β	75.894 ± 0.002°
γ	74.39 ± 0.002°
Cell volume	903.87 ± 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	0.0353
Residual factor for significantly intense reflections	0.0316
Weighted residual factors for significantly intense reflections	0.0817
Weighted residual factors for all reflections included in the refinement	0.084
Goodness-of-fit parameter for all reflections included in the refinement	1.06
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
186176 (current)	2016-09-06	cif/ hkl/ Adding structures of 2241834 via cif-deposit CGI script.	2241834.cif 2241834.hkl