Crystallography Open Database

Information card for entry 3000408

Preview

Coordinates	3000408.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C47 H44 N2 O3 S4
Calculated formula	C47 H44 N2 O3 S4
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	11.4921 ± 0.0008 Å
b	16.4689 ± 0.0012 Å
c	24.1238 ± 0.0017 Å
α	94.468 ± 0.004°
β	93.849 ± 0.004°
γ	109.226 ± 0.004°
Cell volume	4277.1 ± 0.5 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0758
Residual factor for significantly intense reflections	0.0733
Weighted residual factors for significantly intense reflections	0.2283
Weighted residual factors for all reflections included in the refinement	0.2313
Goodness-of-fit parameter for all reflections included in the refinement	1.035
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
278855 (current)	2022-10-28	cif/ Updating files of 3000408 Original log message: Releasing structure 3000408 into public domain as published material.	3000408.cif
277186	2022-08-10	cif/ Adding structures of 3000408 via cif-deposit CGI script.	3000408.cif