Crystallography Open Database

Information card for entry 4129294

Preview

Coordinates	4129294.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1
Formula	C112 H144 S8
Calculated formula	C112 H144 S8
SMILES	C1#Cc2c(c(c(C#Cc3sc(c(c3CCCC)CCCC)C#Cc3sc(c(c3CCCC)CCCC)C#Cc3sc(C#Cc4c(c(c(C#Cc5sc(c(c5CCCC)CCCC)C#Cc5sc(c(c5CCCC)CCCC)C#Cc5sc1c(c5CCCC)CCCC)s4)CCCC)CCCC)c(c3CCCC)CCCC)s2)CCCC)CCCC
Title of publication	Synthesis, structures, and photophysical properties of π-expanded oligothiophene 8-mers and their Saturn-like C₆₀ complexes.
Authors of publication	Shimizu, Hideyuki; Cojal González, José D; Hasegawa, Masashi; Nishinaga, Tohru; Haque, Tahmina; Takase, Masayoshi; Otani, Hiroyuki; Rabe, Jürgen P; Iyoda, Masahiko
Journal of publication	Journal of the American Chemical Society
Year of publication	2015
Journal volume	137
Journal issue	11
Pages of publication	3877 - 3885
a	13.974 ± 0.002 Å
b	14.476 ± 0.003 Å
c	15.636 ± 0.003 Å
α	111.929 ± 0.002°
β	102.116 ± 0.002°
γ	106.974 ± 0.002°
Cell volume	2618.7 ± 0.8 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0967
Residual factor for significantly intense reflections	0.0686
Weighted residual factors for significantly intense reflections	0.1555
Weighted residual factors for all reflections included in the refinement	0.179
Goodness-of-fit parameter for all reflections included in the refinement	1.037
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
240043 (current)	2019-11-25	cif/ Adding structures of 4129294 via cif-deposit CGI script.	4129294.cif