Crystallography Open Database

Information card for entry 2020202

2020201 << 2020202 >> 2020203

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Structure parameters

Chemical name	1,1'-({[(ethane-1,2-diyl)dioxy](1,2-phenylene)}-bis(methanylylidene))bis(thiosemicarbazide)
Formula	C18 H20 N6 O2 S2
Calculated formula	C18 H20 N6 O2 S2
SMILES	C(Oc1ccccc1C=NNC(=S)N)COc1c(cccc1)C=NNC(=S)N
Title of publication	The interplay of solvation, molecular conformation and supramolecular assembly in 1,1'-({[(ethane-1,2-diyl)dioxy](1,2-phenylene)}bis(methanylylidene))bis(thiosemicarbazide) and its <i>N</i>,<i>N</i>-dimethylformamide disolvate
Authors of publication	Mohamed, Shaaban K.; Younes, Sabry H. H.; Abdel-Raheem, Eman M. M.; Mague, Joel T.; Akkurt, Mehmet; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section C
Year of publication	2015
Journal volume	71
Journal issue	11
a	14.063 ± 0.002 Å
b	17.869 ± 0.003 Å
c	7.877 ± 0.0012 Å
α	90°
β	100.296 ± 0.002°
γ	90°
Cell volume	1947.6 ± 0.5 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
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	0.0377
Residual factor for significantly intense reflections	0.0343
Weighted residual factors for significantly intense reflections	0.0942
Weighted residual factors for all reflections included in the refinement	0.0973
Goodness-of-fit parameter for all reflections included in the refinement	1.077
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
181872 (current)	2016-04-06	hkl/2/02/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/02/02	2020202.cif 2020202.hkl
167920	2015-10-14	cif/ hkl/ Adding structures of 2020202, 2020203 via cif-deposit CGI script.	2020202.cif 2020202.hkl