Crystallography Open Database

Information card for entry 4032820

Preview

Coordinates	4032820.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C82 H22
Calculated formula	C82 H22
SMILES	c12c3c4c5c6c7c8c9c%10c%11C%12(c3c6%10)C3(c1c1c6c3c3c%11c%10c9c9c8c8c%11c%13c%14c%15c%16c%17c%18c%19c(c1c%18c2C14Cc2c(CC%171c1c5c7c8c%13c%161)cccc2)c1c6c2c3c%10c3c4c(c%14c(c%15%19)c1c24)c%11c93)Cc1c(cccc1)C%12.c1ccccc1
Title of publication	Regiocontrolled Electrosynthesis of [60]Fullerene Bisadducts: Photovoltaic Performance and Crystal Structures of C60 o-Quinodimethane Bisadducts.
Authors of publication	Li, Zong-Jun; Wang, Sisi; Li, Shu-Hui; Sun, Tao; Yang, Wei-Wei; Shoyama, Kazutaka; Nakagawa, Takafumi; Jeon, Il; Yang, Xiaoniu; Matsuo, Yutaka; Gao, Xiang
Journal of publication	The Journal of organic chemistry
Year of publication	2017
Journal volume	82
Journal issue	16
Pages of publication	8676 - 8685
a	22.5926 ± 0.0006 Å
b	17.1813 ± 0.0004 Å
c	24.2882 ± 0.0006 Å
α	90°
β	116.291 ± 0.001°
γ	90°
Cell volume	8452.7 ± 0.4 Å³
Cell temperature	190 ± 2 K
Ambient diffraction temperature	190 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0672
Residual factor for significantly intense reflections	0.0431
Weighted residual factors for significantly intense reflections	0.0994
Weighted residual factors for all reflections included in the refinement	0.1108
Goodness-of-fit parameter for all reflections included in the refinement	1.045
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
200466 (current)	2017-09-11	cif/ Adding structures of 4032817, 4032818, 4032819, 4032820 via cif-deposit CGI script.	4032820.cif