Crystallography Open Database

Information card for entry 1560094

Preview

Coordinates	1560094.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	TB-343
Formula	C51 H48 O6 S
Calculated formula	C51 H48 O6 S
Title of publication	Sulfoxide hemithioindigo tweezers ‒ visible light addressable capture and release
Authors of publication	Bartelmann, Thomas; Gnannt, Frederik; Zitzmann, Max; Mayer, Peter; Dube, Henry
Journal of publication	Chemical Science
Year of publication	2021
Journal volume	12
Journal issue	10
Pages of publication	3651 - 3659
a	8.0941 ± 0.0008 Å
b	17.5936 ± 0.0015 Å
c	32.602 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	4642.7 ± 0.7 Å³
Cell temperature	102 ± 2 K
Ambient diffraction temperature	102 ± 2 K
Number of distinct elements	4
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0792
Residual factor for significantly intense reflections	0.0526
Weighted residual factors for significantly intense reflections	0.1203
Weighted residual factors for all reflections included in the refinement	0.1335
Goodness-of-fit parameter for all reflections included in the refinement	1.058
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
263679 (current)	2021-04-05	cif/ Updating files of 1560094 Original log message: Adding full bibliography for 1560094.cif.	1560094.cif
260966	2021-01-15	cif/ Adding structures of 1560094 via cif-deposit CGI script.	1560094.cif