Crystallography Open Database

Information card for entry 2311405

Preview

Coordinates	2311405.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	Aquabis(nicotinamide-κ<i>N</i>^1^)bis(2,4,6-trimethylbenzoato-κ<i>O</i>)zinc
Formula	C32 H36 N4 O7 Zn
Calculated formula	C32 H36 N4 O7 Zn
SMILES	C(=O)(c1c(cc(cc1C)C)C)O[Zn]([n]1cc(ccc1)C(=O)N)([OH2])(OC(=O)c1c(C)cc(C)cc1C)[n]1cccc(C(=O)N)c1
Title of publication	Crystal structure and Hirshfeld surface analysis of aqua-bis-(nicotinamide-κ<i>N</i><sup>1</sup>)bis-(2,4,6-tri-methyl-benzoato-κ<i>O</i>)zinc.
Authors of publication	Hökelek, Tuncer; Aşkın, Gülçin Şefiye; Özkaya, Safiye; Necefoğlu, Hacali
Journal of publication	Acta crystallographica. Section E, Crystallographic communications
Year of publication	2017
Journal volume	73
Journal issue	Pt 9
Pages of publication	1348 - 1352
a	23.4004 ± 0.0005 Å
b	15.1685 ± 0.0004 Å
c	9.2353 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3278.06 ± 0.15 Å³
Cell temperature	296 ± 2 K
Ambient diffraction temperature	296 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0575
Residual factor for significantly intense reflections	0.0446
Weighted residual factors for significantly intense reflections	0.1177
Weighted residual factors for all reflections included in the refinement	0.1272
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
245860 (current)	2019-12-25	cif/ Adding structures of 2311405 via cif-deposit CGI script.	2311405.cif