Crystallography Open Database

Information card for entry 2238655

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Structure parameters

Chemical name	{5,5'-Dihydroxy-2,2'-[(2-hydroxypropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) dihydrate
Formula	C17 H20 N2 Ni O7
Calculated formula	C17 H20 N2 Ni O7
Title of publication	{5,5'-Dihydroxy-2,2'-[(2-hydroxypropane-1,3-diyl)bis(nitrilomethanylylidene)]diphenolato}nickel(II) dihydrate
Authors of publication	Datta, Amitabha; Huang, Jui-Hsien; Sheu, Shiann-Cherng
Journal of publication	Acta Crystallographica Section E
Year of publication	2013
Journal volume	69
Journal issue	10
Pages of publication	m559 - m560
a	8.201 ± 0.001 Å
b	17.887 ± 0.003 Å
c	11.863 ± 0.002 Å
α	90°
β	92.444 ± 0.003°
γ	90°
Cell volume	1738.6 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0834
Weighted residual factors for all reflections included in the refinement	0.0934
Goodness-of-fit parameter for all reflections included in the refinement	1.037
Diffraction radiation wavelength	0.71069 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
301806 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure.	2238655.cif
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2238655.cif
89604	2013-11-06	cif/ Adding structures of 2238655 via cif-deposit CGI script.	2238655.cif