Crystallography Open Database

Information card for entry 1507826

Preview

Coordinates	1507826.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
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176435 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1507826.cif
113484	2014-05-13	cif/ Updating files of 1507826, 1507827, 1507828 Original log message: Adding full bibliography for 1507826--1507828.cif.	1507826.cif
91932	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 1 CIFs.	1507826.cif
62314	2012-07-07	cif/ Adding structures of 1507826 via cif-deposit CGI script.	1507826.cif