Crystallography Open Database

Information card for entry 1554790

Preview

Coordinates	1554790.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C37 H40 O2 S2
Calculated formula	C37 H40 O2 S2
SMILES	C1(/Sc2c(C1=O)cc1c(c2C)S/C(C1=O)=C\c1c(cccc1C(C)C)C(C)C)=C/c1c(cccc1C(C)C)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	14.4032 ± 0.0007 Å
b	9.233 ± 0.0005 Å
c	24.7181 ± 0.0015 Å
α	90°
β	93.6338 ± 0.0015°
γ	90°
Cell volume	3280.5 ± 0.3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
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	0.0599
Residual factor for significantly intense reflections	0.0426
Weighted residual factors for significantly intense reflections	0.1038
Weighted residual factors for all reflections included in the refinement	0.1143
Goodness-of-fit parameter for all reflections included in the refinement	1.051
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.	1554790.cif