Crystallography Open Database

Information card for entry 1559018

Preview

Structure parameters

Chemical name	<i>trans</i>-Diaquabis(<i>N</i>,<i>N</i>,<i>N</i>'-trimethylethylenediamine)nickel(II) dichloride
Formula	C10 H32 Cl2 N4 Ni O2
Calculated formula	C10 H32 Cl2 N4 Ni O2
SMILES	C1C[NH](C)[Ni]2([N]1(C)C)([OH2])([N](CC[NH]2C)(C)C)[OH2].[Cl-].[Cl-]
Title of publication	<i>trans</i>-Diaquabis(<i>N</i>,<i>N</i>,<i>N</i>'-trimethylethylenediamine)nickel(II) dichloride
Authors of publication	Miecznikowski, John R.; Jasinski, Jerry P.; Flaherty, Nicole F.; Mircovich, Emma E.; Smolinsky, Allison N.; Bertolotti, Natalia R.
Journal of publication	IUCrData
Year of publication	2020
Journal volume	5
Journal issue	9
Pages of publication	x201182
a	24.7168 ± 0.0008 Å
b	16.6156 ± 0.0005 Å
c	8.3805 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	3441.7 ± 0.2 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.0267
Residual factor for significantly intense reflections	0.025
Weighted residual factors for significantly intense reflections	0.0627
Weighted residual factors for all reflections included in the refinement	0.0636
Goodness-of-fit parameter for all reflections included in the refinement	1.032
Diffraction radiation probe	x-ray
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
301780 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 1/55 Each referenced PubChem compound corresponds to the full crystal structure.	1559018.cif 1559018.hkl
256244	2020-09-09	cif/ hkl/ Adding structures of 1559018 via cif-deposit CGI script.	1559018.cif 1559018.hkl