Crystallography Open Database

Information card for entry 2229395

Preview

Coordinates	2229395.cif
Structure factors	2229395.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	(Dimethyl sulfoxide-κ<i>O</i>){4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[1,2- dicyanoethene-1,2-diylbis(nitrilomethylidyne)]diphenolato- κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}zinc(II) acetonitrile monosolvate
Formula	C38 H51 N5 O3 S Zn
Calculated formula	C38 H51 N5 O3 S Zn
SMILES	[Zn]123(Oc4c(cc(cc4C=[N]2C(=C([N]3=Cc2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C#N)C#N)C(C)(C)C)C(C)(C)C)[O]=S(C)C.N#CC
Title of publication	(Dimethyl sulfoxide-κ<i>O</i>){4,4',6,6'-tetra-<i>tert</i>-butyl-2,2'-[1,2-dicyanoethene-1,2-diylbis(nitrilomethylidyne)]diphenolato-κ^4^<i>O</i>,<i>N</i>,<i>N</i>',<i>O</i>'}zinc(II) acetonitrile monosolvate
Authors of publication	Aazam, E. S.; Ng, Seik Weng; Tiekink, Edward R. T.
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	3
Pages of publication	m314 - m315
a	12.3288 ± 0.0007 Å
b	17.7043 ± 0.0009 Å
c	17.3932 ± 0.0009 Å
α	90°
β	92.4391 ± 0.0008°
γ	90°
Cell volume	3793 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.043
Residual factor for significantly intense reflections	0.032
Weighted residual factors for significantly intense reflections	0.075
Weighted residual factors for all reflections included in the refinement	0.08
Goodness-of-fit parameter for all reflections included in the refinement	1.022
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
181214 (current)	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/93.	2229395.cif 2229395.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2229395.cif 2229395.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2229395.cif 2229395.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.	2229395.cif 2229395.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2229395.cif 2229395.hkl
17966	2011-04-13	hkl/: adding the rest of Fobs files for the recent IUCr deposit.	2229395.cif 2229395.hkl
17447	2011-04-07	../uploads/cif-deposit/cod/cif Adding structures of 2229395 via cif-deposit CGI script.	2229395.cif