Crystallography Open Database

Information card for entry 1543942

Preview

Coordinates	1543942.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C88 H24 O4
Calculated formula	C88 H24 O4
Title of publication	Regioisomer effects of [70]fullerene mono-adduct acceptors in bulk heterojunction polymer solar cells.
Authors of publication	Umeyama, Tomokazu; Miyata, Tetsushi; Jakowetz, Andreas C.; Shibata, Sho; Kurotobi, Kei; Higashino, Tomohiro; Koganezawa, Tomoyuki; Tsujimoto, Masahiko; Gélinas, Simon; Matsuda, Wakana; Seki, Shu; Friend, Richard H.; Imahori, Hiroshi
Journal of publication	Chemical science
Year of publication	2017
Journal volume	8
Journal issue	1
Pages of publication	181 - 188
a	26.123 ± 0.004 Å
b	26.123 ± 0.004 Å
c	14.146 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	9653 ± 2 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	3
Space group number	135
Hermann-Mauguin space group symbol	P 42/m b c
Hall space group symbol	-P 4c 2ab
Residual factor for all reflections	0.1284
Residual factor for significantly intense reflections	0.1177
Weighted residual factors for significantly intense reflections	0.4081
Weighted residual factors for all reflections included in the refinement	0.4472
Goodness-of-fit parameter for all reflections included in the refinement	1.077
Diffraction radiation wavelength	1.54187 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
196323 (current)	2017-05-06	cif/ Updating files of 1543941, 1543942, 1543943 Original log message: Adding full bibliography for 1543941--1543943.cif.	1543942.cif
191532	2017-02-04	cif/ Updating files of 1543941, 1543942, 1543943 Original log message: Adding full bibliography for 1543941--1543943.cif.	1543942.cif
185909	2016-08-20	cif/ Adding structures of 1543941, 1543942, 1543943 via cif-deposit CGI script.	1543942.cif