Crystallography Open Database

Information card for entry 1552951

Preview

Coordinates	1552951.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C78 H19 N O S2
Calculated formula	C78 H19 N O S2
SMILES	c12c3c4c5c6c7c8C9%10C%11C%12%13c%14c(c1c1c%15c%14c%14c%16c%17c%18c%19c%20c%21c%22c%23c%20c%20c(C(c%24c%11c8c8c%11c7c5c5c(c%22c7c%22c%25c(c3c1c(c%15%17)c%25c%18c%21%22)c4c57)c%11c%23c8c%20%24)C%12%14N(c1c%13ccc(c1)C)C(=O)C)c%16%19)C%10(c26)Cc1ccccc1C9.S=C=S
Title of publication	Regioselective electrosynthesis of tetra- and hexa-functionalized [60]fullerene derivatives with unprecedented addition patterns.
Authors of publication	Liu, Kai-Qing; Wang, Jun-Jie; Yan, Xing-Xing; Niu, Chuang; Wang, Guan-Wu
Journal of publication	Chemical science
Year of publication	2020
Journal volume	11
Journal issue	2
Pages of publication	384 - 388
a	14.2115 ± 0.0005 Å
b	13.2334 ± 0.0004 Å
c	26.4184 ± 0.0007 Å
α	90°
β	116.384 ± 0.003°
γ	90°
Cell volume	4450.9 ± 0.3 Å³
Cell temperature	291 ± 2 K
Ambient diffraction temperature	291 ± 2 K
Number of distinct elements	5
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	0.1222
Residual factor for significantly intense reflections	0.0789
Weighted residual factors for significantly intense reflections	0.1994
Weighted residual factors for all reflections included in the refinement	0.2308
Goodness-of-fit parameter for all reflections included in the refinement	1.071
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
250227 (current)	2020-04-05	cif/ Updating files of 1552951 Original log message: Adding full bibliography for 1552951.cif.	1552951.cif
247645	2020-02-04	cif/ Updating files of 1552951 Original log message: Adding full bibliography for 1552951.cif.	1552951.cif
231105	2019-11-21	cif/ Adding structures of 1552951 via cif-deposit CGI script.	1552951.cif