Crystallography Open Database

Information card for entry 1543266

Preview

Coordinates	1543266.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	compound 3
Formula	C110 H56 O8
Calculated formula	C110 H56 O8
SMILES	C1(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C23c4c5c6c7C89C(C(=O)OC(C)(C)C)(C(=O)OC(C)(C)C)C%108c5c5c8c4c4c%11C13c1c3c(c26)c2c7c6c7c%12c%13c(c%14c%10c5c5C%10%15c%16c%17c(c(c%18c%16cccc%18)C8%10c4c4c8c%11c1c1c%10c3C32c2c%11c(c(c%16c2cccc%16)C73c2c%10c3c7c(c%122)c2c%13c%14c5c5c%15c4c(c8c13)c7c25)cccc%11)cccc%17)c96
Title of publication	Development of isomer-free fullerene bisadducts for efficient polymer solar cells
Authors of publication	Xiao, Zuo; Geng, Xinjian; He, Dan; Jia, Xue; Ding, Liming
Journal of publication	Energy Environ. Sci.
Year of publication	2016
Journal volume	9
Journal issue	6
Pages of publication	2114
a	14.1171 ± 0.0005 Å
b	17.2567 ± 0.0007 Å
c	18.6353 ± 0.0006 Å
α	101.068 ± 0.003°
β	102.967 ± 0.003°
γ	96.525 ± 0.003°
Cell volume	4283.1 ± 0.3 Å³
Cell temperature	100.03 ± 0.17 K
Ambient diffraction temperature	100.03 ± 0.17 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	0.1302
Residual factor for significantly intense reflections	0.0745
Weighted residual factors for significantly intense reflections	0.2014
Weighted residual factors for all reflections included in the refinement	0.2242
Goodness-of-fit parameter for all reflections included in the refinement	1.023
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
185550 (current)	2016-08-07	cif/ Updating files of 1543265, 1543266, 1543267 Original log message: Adding full bibliography for 1543265--1543267.cif.	1543266.cif
182808	2016-05-06	cif/ Adding structures of 1543265, 1543266, 1543267 via cif-deposit CGI script.	1543266.cif