Crystallography Open Database

Information card for entry 2232366

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Structure parameters

Chemical name	4-({(<i>E</i>)-[2-(But-3-en-1-yl)-1-(prop-2-en-1-yl)-4-sulfanyl- 1<i>H</i>-imidazol-5-yl]methylidene}amino)-3-phenyl-1<i>H</i>- 1,2,4-triazole-5(4<i>H</i>)-thione
Formula	C19 H20 N6 S2
Calculated formula	C19 H20 N6 S2
SMILES	Sc1c(/C=N/N2C(=S)NN=C2c2ccccc2)n(c(n1)CCC=C)CC=C
Title of publication	4-({(<i>E</i>)-[2-(But-3-en-1-yl)-1-(prop-2-en-1-yl)-4-sulfanyl-1<i>H</i>-imidazol-5-yl]methylidene}amino)-3-phenyl-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione
Authors of publication	Natarajan, Sampath; Mathews, Rita
Journal of publication	Acta Crystallographica Section E
Year of publication	2011
Journal volume	67
Journal issue	11
Pages of publication	o2828
a	13.384 ± 0.003 Å
b	13.892 ± 0.003 Å
c	11.349 ± 0.002 Å
α	90°
β	101.953 ± 0.003°
γ	90°
Cell volume	2064.4 ± 0.7 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0592
Residual factor for significantly intense reflections	0.0531
Weighted residual factors for significantly intense reflections	0.1348
Weighted residual factors for all reflections included in the refinement	0.1394
Goodness-of-fit parameter for all reflections included in the refinement	1.066
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
201979 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2232366.cif 2232366.hkl
181245	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 2/23/23.	2232366.cif 2232366.hkl
176798	2016-02-21	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23.	2232366.cif 2232366.hkl
120072	2014-07-11	Adding DOIs to range 2 structures.	2232366.cif 2232366.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.	2232366.cif 2232366.hkl
31968	2012-01-03	hkl/ Adding automatically assigned IUCr Fobs data for the rest of the year 2001 structures.	2232366.cif 2232366.hkl
31021	2011-12-12	../uploads/cif-deposit/cod/cif Adding structures of 2232366 via cif-deposit CGI script.	2232366.cif