Crystallography Open Database

Information card for entry 7210622

Preview

Coordinates	7210622.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C73 H10 N4 O S2
Calculated formula	C73 H10 N4 O S2
SMILES	S=C=S.O=C(N1N=C(c2ncccc2)C23C41c1c5c6c7C4c4c8C2c2c9c%10c3c1c1c3c5c5c6c6c%11c%12c%13c(c%14c8c2c2c8c9c9c%10c1c1c3c3c5c5c%10c3c3c1c9c1c8c8c2c%14c%13c2c(c%10c(c82)c31)c%12c65)c4c7%11)c1ncccc1
Title of publication	A pyridine-functionalized pyrazolinofullerene used as a buffer layer in polymer solar cells.
Authors of publication	Yang, Pingao; Chen, Shan; Liu, Yu; Xiao, Zuo; Ding, Liming
Journal of publication	Physical chemistry chemical physics : PCCP
Year of publication	2013
Journal volume	15
Journal issue	40
Pages of publication	17076 - 17078
a	10.118 ± 0.003 Å
b	13.083 ± 0.003 Å
c	16.308 ± 0.005 Å
α	79.427 ± 0.011°
β	89.959 ± 0.013°
γ	69.619 ± 0.009°
Cell volume	1984.6 ± 1 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1351
Residual factor for significantly intense reflections	0.1241
Weighted residual factors for significantly intense reflections	0.315
Weighted residual factors for all reflections included in the refinement	0.3271
Goodness-of-fit parameter for all reflections included in the refinement	1.099
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
180437 (current)	2016-03-26	cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/06.	7210622.cif
88835	2013-10-09	cif/ Adding structures of 7210622 via cif-deposit CGI script.	7210622.cif