Crystallography Open Database

Information card for entry 1554789

Preview

Coordinates	1554789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H18 N2 O2 S2
Calculated formula	C13 H18 N2 O2 S2
SMILES	C(=O)(N(C)C)Sc1c(c(ccc1)SC(=O)N(C)C)C
Title of publication	Symmetric and nonsymmetric bis-hemithioindigos ‒ precise visible light controlled shape-shifters
Authors of publication	Hoffmann, Kerstin; Guentner, Manuel; Mayer, Peter; Dube, Henry
Journal of publication	Organic Chemistry Frontiers
Year of publication	2019
Journal volume	6
Journal issue	8
Pages of publication	1244
a	10.5966 ± 0.0004 Å
b	11.0075 ± 0.0004 Å
c	13.0168 ± 0.0005 Å
α	90°
β	103.286 ± 0.0013°
γ	90°
Cell volume	1477.67 ± 0.1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0505
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.0965
Weighted residual factors for all reflections included in the refinement	0.1012
Goodness-of-fit parameter for all reflections included in the refinement	1.101
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
238118 (current)	2019-11-24	cif/ Adding structures of 1554784, 1554785, 1554786, 1554787, 1554788, 1554789, 1554790 via cif-deposit CGI script.	1554789.cif