Crystallography Open Database

Information card for entry 1554787

Preview

Coordinates	1554787.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	KH-11
Formula	C40 H46 O2 S2
Calculated formula	C40 H46 O2 S2
SMILES	c12ccc3c(c1C(=O)/C(=C/c1cc(C(C)(C)C)cc(C(C)(C)C)c1)S2)S/C(=C\c1cc(cc(c1)C(C)(C)C)C(C)(C)C)C3=O
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	9.4599 ± 0.0007 Å
b	10.4995 ± 0.0008 Å
c	17.9405 ± 0.0013 Å
α	82.254 ± 0.002°
β	86.522 ± 0.003°
γ	88.292 ± 0.002°
Cell volume	1762 ± 0.2 Å³
Cell temperature	103 ± 2 K
Ambient diffraction temperature	103 ± 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	0.066
Residual factor for significantly intense reflections	0.0501
Weighted residual factors for significantly intense reflections	0.1333
Weighted residual factors for all reflections included in the refinement	0.1452
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
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.	1554787.cif