Crystallography Open Database

Information card for entry 2235471

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Structure parameters

Chemical name	[2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-κ<i>N</i>]hydrazin-1- ylidene-κ<i>N</i>^1^}ethyl)phenolato-κ<i>O</i>](pyridine-κ<i>N</i>)nickel(II)
Formula	C16 H18 N4 Ni O S
Calculated formula	C16 H18 N4 Ni O S
SMILES	[Ni]12(Oc3ccccc3C(=[N]1N=C(SCC)N2)C)[n]1ccccc1
Title of publication	[2-(1-{2-[Azanidyl(ethylsulfanyl)methylidene-κ<i>N</i>]hydrazin-1-ylidene-κ<i>N</i>^1^}ethyl)phenolato-κ<i>O</i>](pyridine-κ<i>N</i>)nickel(II)
Authors of publication	Takjoo, Reza; Ng, Seik Weng; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2012
Journal volume	68
Journal issue	7
Pages of publication	m911
a	7.2956 ± 0.0004 Å
b	9.8463 ± 0.0005 Å
c	21.7489 ± 0.0011 Å
α	90°
β	90°
γ	90°
Cell volume	1562.32 ± 0.14 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0397
Weighted residual factors for significantly intense reflections	0.0698
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	0.997
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.	2235471.cif 2235471.hkl
181276	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 2/23/54.	2235471.cif 2235471.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2235471.cif 2235471.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2235471.cif 2235471.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.	2235471.cif 2235471.hkl
66590	2012-09-11	hkl/ Adding assigned .htl files for the most recent IUCr data depositions.	2235471.cif 2235471.hkl
63940	2012-08-10	cif/ Adding structures of 2235471 via cif-deposit CGI script.	2235471.cif