Crystallography Open Database

Information card for entry 1508568

Preview

Coordinates	1508568.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C69.5 H10 O3 S
Calculated formula	C69.5 H9 O3 S
Title of publication	FeCl3-mediated synthesis of fullerenyl esters as low-LUMO acceptors for organic photovoltaic devices.
Authors of publication	Hashiguchi, Masahiko; Obata, Naoki; Maruyama, Masashi; Yeo, Kee Sheng; Ueno, Takao; Ikebe, Tomohiko; Takahashi, Isao; Matsuo, Yutaka
Journal of publication	Organic letters
Year of publication	2012
Journal volume	14
Journal issue	13
Pages of publication	3276 - 3279
a	10.2075 ± 0.0013 Å
b	30.954 ± 0.004 Å
c	11.965 ± 0.0016 Å
α	90°
β	107.043 ± 0.002°
γ	90°
Cell volume	3614.5 ± 0.8 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	4
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.137
Residual factor for significantly intense reflections	0.1163
Weighted residual factors for significantly intense reflections	0.2896
Weighted residual factors for all reflections included in the refinement	0.3091
Goodness-of-fit parameter for all reflections included in the refinement	1.015
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Duplicate of	1507826
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1508568.html