Crystallography Open Database

Information card for entry 4129293

Preview

Coordinates	4129293.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1
Formula	C112 H148 S8
Calculated formula	C112 H148 S8
SMILES	s1c2C=Cc3sc(C#Cc4sc(C#Cc5sc(C#Cc6c(c(c(C=Cc7sc(C#Cc8sc(C#Cc9sc(C#Cc1c(c2CCCC)CCCC)c(c9CCCC)CCCC)c(c8CCCC)CCCC)c(c7CCCC)CCCC)s6)CCCC)CCCC)c(c5CCCC)CCCC)c(c4CCCC)CCCC)c(c3CCCC)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	13.862 ± 0.003 Å
b	14.0765 ± 0.0015 Å
c	15.5813 ± 0.0016 Å
α	111.051 ± 0.001°
β	103.129 ± 0.002°
γ	103.273 ± 0.002°
Cell volume	2596.3 ± 0.7 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.1144
Residual factor for significantly intense reflections	0.0747
Weighted residual factors for significantly intense reflections	0.1987
Weighted residual factors for all reflections included in the refinement	0.2343
Goodness-of-fit parameter for all reflections included in the refinement	1.012
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
240042 (current)	2019-11-25	cif/ Adding structures of 4129293 via cif-deposit CGI script.	4129293.cif