Crystallography Open Database

Information card for entry 3000409

Preview

Coordinates	3000409.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H48 N2 O3 S6
Calculated formula	C55 H48 N2 O3 S6
Title of publication	Light-Responsive Oligothiophenes Incorporating Phothocromic Torsional Switches
Authors of publication	Augustina Jozeliūnaitė; Aiman Rahmanudin; Emilie Baudat; Saulius Gražulis; Kevin Sivula; Daniele Fazzi; Edvinas Orentas; Giuseppe Sforazzini
Journal of publication	Chemistry – A European Journal
Year of publication	2022
a	16.1211 ± 0.0011 Å
b	24.605 ± 0.0017 Å
c	27.4779 ± 0.0019 Å
α	90 ± 0.004°
β	106.823 ± 0.004°
γ	90 ± 0.004°
Cell volume	10432.9 ± 1.3 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0385
Residual factor for significantly intense reflections	0.0349
Weighted residual factors for significantly intense reflections	0.1025
Weighted residual factors for all reflections included in the refinement	0.104
Goodness-of-fit parameter for all reflections included in the refinement	1.086
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
278857 (current)	2022-10-28	cif/ Updating files of 3000409 Original log message: Releasing structure 3000409 into public domain as published material.	3000409.cif
277187	2022-08-10	cif/ Adding structures of 3000409 via cif-deposit CGI script.	3000409.cif