Crystallography Open Database

Information card for entry 4122907

Preview

Coordinates	4122907.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C19 H24 N4 S2
Calculated formula	C19 H24 N4 S2
SMILES	S=C1N(Cc2c(c(c(cc2C)C)CN2C(=S)N(C=C2)C)C)C=CN1C
Title of publication	H2-Initiated Reversible Switching between Two-Dimensional Metallacycles and Three-Dimensional Cylinders.
Authors of publication	Han, Ying-Feng; Zhang, Long; Weng, Lin-Hong; Jin, Guo-Xin
Journal of publication	Journal of the American Chemical Society
Year of publication	2014
Journal volume	136
Journal issue	41
Pages of publication	14608
a	14.683 ± 0.006 Å
b	10.965 ± 0.004 Å
c	24.216 ± 0.009 Å
α	90°
β	90°
γ	90°
Cell volume	3899 ± 3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.1204
Residual factor for significantly intense reflections	0.0726
Weighted residual factors for significantly intense reflections	0.1558
Weighted residual factors for all reflections included in the refinement	0.1774
Goodness-of-fit parameter for all reflections included in the refinement	1.061
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
179031 (current)	2016-03-22	cif/4/12/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/12/29.	4122907.cif
126729	2014-11-10	cif/ Adding structures of 4122907, 4122908, 4122909, 4122910, 4122911, 4122912, 4122913, 4122914, 4122915, 4122916, 4122917, 4122918, 4122919, 4122920, 4122921, 4122922 via cif-deposit CGI script.	4122907.cif