Crystallography Open Database

Information card for entry 4127939

Preview

Coordinates	4127939.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C48 H52 O4 S4
Calculated formula	C48 H52 O4 S4
SMILES	c1(sc(cc1)c1c(ccs1)CCCCCC)c1c2cc(C(=O)OC)c(c1)CCc1c(c3sc(cc3)c3sccc3CCCCCC)cc(c(c1)C(=O)OC)CC2
Title of publication	Mechanical Stabilization of Helical Chirality in a Macrocyclic Oligothiophene.
Authors of publication	Weiland, Kevin J.; Brandl, Thomas; Atz, Kenneth; Prescimone, Alessandro; Häussinger, Daniel; Šolomek, Tomáš; Mayor, Marcel
Journal of publication	Journal of the American Chemical Society
Year of publication	2019
Journal volume	141
Journal issue	5
Pages of publication	2104 - 2110
a	7.6438 ± 0.0006 Å
b	7.7858 ± 0.0006 Å
c	19.8762 ± 0.0016 Å
α	95.895 ± 0.003°
β	91.044 ± 0.003°
γ	117.92 ± 0.003°
Cell volume	1036.72 ± 0.14 Å³
Cell temperature	123 K
Ambient diffraction temperature	123 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	0.0775
Residual factor for significantly intense reflections	0.0751
Weighted residual factors for all reflections	0.0587
Weighted residual factors for significantly intense reflections	0.0587
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.0297
Diffraction radiation wavelength	1.54178 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
221097 (current)	2019-11-02	cif/ Adding structures of 4127939 via cif-deposit CGI script.	4127939.cif