Crystallography Open Database

Information card for entry 4129295

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Coordinates	4129295.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	1_C60
Formula	C172 H148 S8
Calculated formula	C172 H148 S8
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	18.307 ± 0.002 Å
b	27.919 ± 0.004 Å
c	25.686 ± 0.003 Å
α	90°
β	96.475 ± 0.002°
γ	90°
Cell volume	13045 ± 3 Å³
Cell temperature	108 ± 2 K
Ambient diffraction temperature	108 ± 2 K
Number of distinct elements	3
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	0.1323
Residual factor for significantly intense reflections	0.0635
Weighted residual factors for significantly intense reflections	0.1575
Weighted residual factors for all reflections included in the refinement	0.2181
Goodness-of-fit parameter for all reflections included in the refinement	1.051
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
240044 (current)	2019-11-25	cif/ Adding structures of 4129295 via cif-deposit CGI script.	4129295.cif