Crystallography Open Database

Information card for entry 7157527

Preview

Coordinates	7157527.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C60-derivative
Chemical name	C60-derivative
Formula	C96 H31 N O S2
Calculated formula	C96 H31 N O S2
SMILES	S=C=S.O=C(N1c2c(ccc(c2)C)C23c4c5c6c7c4c4c8c9c%10c%11c%12c%13c9c9c%14c8c7c7c8c6c6c%15c%16c%17c(c2c2c(C13C4%10C(c1ccccc1)c1ccccc1)c%11c1c3c4c%10c(c%11c%18c%10c%10c%19c(c6c8c6c(c%147)c(c9c%13%11)c%18c%196)c%16c%10c4c%17c23)c%121)C5%15C(c1ccccc1)c1ccccc1)C
Title of publication	Electrochemical regioselective alkylations of a [60]fulleroindoline with bulky alkyl bromides.
Authors of publication	Yang, Yong; Niu, Chuang; Chen, Muqing; Yang, Shangfeng; Wang, Guan-Wu
Journal of publication	Organic & biomolecular chemistry
Year of publication	2020
Journal volume	18
Journal issue	25
Pages of publication	4783 - 4787
a	10.205 Å
b	23.555 Å
c	23.364 Å
α	90°
β	95.62°
γ	90°
Cell volume	5589.21 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1196
Residual factor for significantly intense reflections	0.1151
Weighted residual factors for significantly intense reflections	0.2902
Weighted residual factors for all reflections included in the refinement	0.2931
Goodness-of-fit parameter for all reflections included in the refinement	1.082
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
253983 (current)	2020-07-06	cif/ Updating files of 7157527 Original log message: Adding full bibliography for 7157527.cif.	7157527.cif
252563	2020-06-03	cif/ Adding structures of 7157527 via cif-deposit CGI script.	7157527.cif