Crystallography Open Database

Information card for entry 2226455

Preview

Coordinates	2226455.cif
Structure factors	2226455.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Tetrabutylammonium bis[4,4'-dimethyl-2,2'-(3,7-dimethyl-1<i>H</i>- 4,2,1-benzothiazasiline-1,1-diyl)dibenzenethiolato]vanadium(III) acetonitrile tetrasolvate
Formula	C70 H90 N7 S6 Si2 V
Calculated formula	C70 H90 N7 S6 Si2 V
SMILES	[N]12[V]345(Sc6c(cc(cc6)C)[Si]2(c2cc(ccc2S3)C)c2cc(ccc2SC=1C)C)[N]1=C(Sc2c(cc(cc2)C)[Si]1(c1cc(ccc1S4)C)c1cc(ccc1S5)C)C.[N+](CCCC)(CCCC)(CCCC)CCCC.N#CC.N#CC.N#CC.N#CC
Title of publication	Tetrabutylammonium bis[4,4'-dimethyl-2,2'-(3,7-dimethyl-1<i>H</i>-4,2,1-benzothiazasiline-1,1-diyl)dibenzenethiolato]vanadium(III) acetonitrile tetrasolvate
Authors of publication	Tsai, Yi-Fang; Hsu, Hua-Fen; Hsu, Kuei-Fang; Wang, Ju-Chun
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	7
Pages of publication	m844
a	27.0867 ± 0.0016 Å
b	14.6525 ± 0.0009 Å
c	22.059 ± 0.0013 Å
α	90°
β	126.359 ± 0.001°
γ	90°
Cell volume	7050.5 ± 0.7 Å³
Cell temperature	200 ± 2 K
Ambient diffraction temperature	200 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0999
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.123
Weighted residual factors for all reflections included in the refinement	0.1437
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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
181185 (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 2/22/64.	2226455.cif 2226455.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.	2226455.cif 2226455.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2226455.cif 2226455.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.	2226455.cif 2226455.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2226455.cif 2226455.hkl
1452	2010-10-08	hkl/ Adding Fobs data for the recent IUCr structure deposition. NB. This revision is recomitted anew after it appeared that in the original COD repository revision file '1452' was corrupt.	2226455.cif 2226455.hkl
1284	2010-08-08	cif/2/ Adding the processed IUCr 2010 June and July CIFs.	2226455.cif