Crystallography Open Database

Information card for entry 2230727

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Structure parameters

Chemical name	{<i>N</i>,<i>N</i>-Dimethyl-<i>N'</i>'-[1-(2-pyridyl)ethylidene]ethane- 1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato- κ<i>N</i>)copper(II)
Formula	C13 H17 Cu N5 S2
Calculated formula	C13 H17 Cu N5 S2
SMILES	[Cu]12([n]3ccccc3C(=[N]1CC[N]2(C)C)C)(N=C=S)N=C=S
Title of publication	{<i>N</i>,<i>N</i>-Dimethyl-<i>N</i>'-[1-(2-pyridyl)ethylidene]ethane-1,2-diamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-κ<i>N</i>)copper(II)
Authors of publication	Suleiman Gwaram, Nura; Khaledi, Hamid; Mohd Ali, Hapipah
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	7
Pages of publication	m930
a	10.9895 ± 0.0004 Å
b	11.2172 ± 0.0004 Å
c	13.7549 ± 0.0005 Å
α	81.222 ± 0.002°
β	87.121 ± 0.002°
γ	79.702 ± 0.002°
Cell volume	1648.27 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0729
Residual factor for significantly intense reflections	0.0447
Weighted residual factors for significantly intense reflections	0.1112
Weighted residual factors for all reflections included in the refinement	0.1275
Goodness-of-fit parameter for all reflections included in the refinement	1.002
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
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.	2230727.cif 2230727.hkl
181229	2016-04-03	hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/07.	2230727.cif 2230727.hkl
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.	2230727.cif 2230727.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2230727.cif 2230727.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2230727.cif 2230727.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2230727.cif 2230727.hkl
23417	2011-08-08	hkl/ Adding Fobs data for the recently deposited coordinates from IUCr.	2230727.cif 2230727.hkl
23042	2011-08-04	../uploads/cif-deposit/cod/cif Adding structures of 2230727 via cif-deposit CGI script.	2230727.cif