Crystallography Open Database

Information card for entry 3000407

Preview

Coordinates	3000407.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H40 N2 O3 S2
Calculated formula	C39 H40 N2 O3 S2
SMILES	s1c2c(c3c(OC)cccc3OCCCC/C=C/CCCCOc3ccc(/N=N/c4cc(c(c5c2scc5)c(c4)C)C)cc3)cc1
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	22.4116 ± 0.0016 Å
b	18.4777 ± 0.0013 Å
c	17.2409 ± 0.0012 Å
α	90 ± 0.006°
β	106.899 ± 0.008°
γ	90 ± 0.006°
Cell volume	6831.4 ± 0.9 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	5
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	0.1105
Residual factor for significantly intense reflections	0.0859
Weighted residual factors for significantly intense reflections	0.2121
Weighted residual factors for all reflections included in the refinement	0.2334
Goodness-of-fit parameter for all reflections included in the refinement	0.993
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278856 (current)	2022-10-28	cif/ Updating files of 3000407 Original log message: Updating the publication title to match the published paper.	3000407.cif
278854	2022-10-28	cif/ Updating files of 3000407 Original log message: Releasing structure 3000407 into public domain as published material.	3000407.cif
277185	2022-08-10	cif/ Adding structures of 3000407 via cif-deposit CGI script.	3000407.cif