Crystallography Open Database

Information card for entry 7213503

Preview

Coordinates	7213503.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	2-Cyano-3-(2-isopropylphenyl)-5,5-bis(methylthio)penta-2,4-dienenitrile
Formula	C17 H18 N2 S2
Calculated formula	C17 H18 N2 S2
SMILES	S(C(=CC(=C(C#N)C#N)c1c(cccc1)C(C)C)SC)C
Title of publication	NMR studies on the axial chirality of ortho-substituted push‒pull phenyl butadienesSpectroscopic investigations on butadiene derivatives, Part 10. For Part 9, see ref. 1.
Authors of publication	Manfred Michalik; Thomas Freier; Helmut Reinkeb; Klaus Peseke
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2002
Journal issue	1
Pages of publication	114 - 119
a	9.466 ± 0.002 Å
b	11.727 ± 0.002 Å
c	17.473 ± 0.003 Å
α	86.51 ± 0.03°
β	76.31 ± 0.03°
γ	67.13 ± 0.03°
Cell volume	1735.3 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0411
Residual factor for significantly intense reflections	0.036
Weighted residual factors for significantly intense reflections	0.0944
Weighted residual factors for all reflections included in the refinement	0.099
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
180466 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/35.	7213503.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	7213503.cif
96325	2014-01-29	cif/ Adding structures of 7213503, 7213504, 7213505 via cif-deposit CGI script.	7213503.cif