Crystallography Open Database

Information card for entry 2241977

2241976 << 2241977 >> 2241978

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Structure parameters

Chemical name	{(<i>S</i>)-1-Phenyl-<i>N</i>,<i>N</i>-bis[(pyridin-2-yl)methyl]ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-κ<i>N</i>)zinc(II)
Formula	C22 H21 N5 S2 Zn
Calculated formula	C22 H21 N5 S2 Zn
SMILES	[Zn]12([n]3ccccc3C[N]1(Cc1[n]2cccc1)[C@H](c1ccccc1)C)(N=C=S)N=C=S
Title of publication	Crystal structure of {(<i>S</i>)-1-phenyl-<i>N</i>,<i>N</i>-bis[(pyridin-2-yl)methyl]ethanamine-κ^3^<i>N</i>,<i>N</i>',<i>N</i>''}bis(thiocyanato-κ<i>N</i>)zinc from synchrotron data
Authors of publication	Lee, Dong Won; Shin, Jong Won
Journal of publication	Acta Crystallographica Section E
Year of publication	2017
Journal volume	73
Journal issue	1
Pages of publication	17 - 19
a	19.27 ± 0.004 Å
b	7.795 ± 0.0016 Å
c	14.834 ± 0.003 Å
α	90°
β	91.71 ± 0.03°
γ	90°
Cell volume	2227.2 ± 0.8 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	5
Hermann-Mauguin space group symbol	C 1 2 1
Hall space group symbol	C 2y
Residual factor for all reflections	0.0511
Residual factor for significantly intense reflections	0.0393
Weighted residual factors for significantly intense reflections	0.0874
Weighted residual factors for all reflections included in the refinement	0.0933
Goodness-of-fit parameter for all reflections included in the refinement	0.988
Diffraction radiation wavelength	0.63 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301807 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure.	2241977.cif 2241977.hkl
189031	2016-12-10	cif/ hkl/ Adding structures of 2241977 via cif-deposit CGI script.	2241977.cif 2241977.hkl