Crystallography Open Database

Information card for entry 4509241

Preview

Structure parameters

Formula	C17 H15 Cl3 N2 Ni O2
Calculated formula	C17 H15 Cl3 N2 Ni O2
SMILES	[Ni]123Oc4ccccc4C=[N]2CC[N]3=Cc2c(cccc2)O1.ClC(Cl)Cl
Title of publication	Ni(salen): a System That Forms Many Solvates with Interacting Ni Atoms
Authors of publication	Siegler, Maxime A.; Lutz, Martin
Journal of publication	Crystal Growth & Design
Year of publication	2009
Journal volume	9
Journal issue	2
Pages of publication	1194
a	13.86287 ± 0.00018 Å
b	6.9488 ± 0.0004 Å
c	18.0933 ± 0.0009 Å
α	90°
β	90.108 ± 0.002°
γ	90°
Cell volume	1742.93 ± 0.13 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
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	0.0563
Residual factor for significantly intense reflections	0.037
Weighted residual factors for significantly intense reflections	0.072
Weighted residual factors for all reflections included in the refinement	0.0779
Goodness-of-fit parameter for all reflections included in the refinement	1.04
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
301842 (current)	2025-08-21	Add cross-references to PubChem compounds in COD range 4/50/ Each referenced PubChem compound corresponds to the full crystal structure.	4509241.cif
179628	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/92.	4509241.cif
97176	2014-01-29	cif/ Adding structures of 4509240, 4509241, 4509242, 4509243, 4509244, 4509245 via cif-deposit CGI script.	4509241.cif