Crystallography Open Database

Information card for entry 7229960

Preview

Coordinates	7229960.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	e{N(CH2CH2)2N}2C60?3I2?CS2?C6H6
Formula	C72 H19 I4 N4 S2
Calculated formula	C72 H19 I4 N4 S2
Title of publication	The directional character of the piperazine double addition product, e{N(CH2CH2)2N}2C60, as a building block for forming crystalline fullerene polymers
Authors of publication	Aghabali, Amineh; Jun, Sharon; Olmstead, Marilyn M.; Balch, Alan L.
Journal of publication	CrystEngComm
Year of publication	2018
Journal volume	20
Journal issue	7
Pages of publication	924
a	15.4566 ± 0.0007 Å
b	10.6707 ± 0.0005 Å
c	16.0942 ± 0.0007 Å
α	90°
β	115.744 ± 0.002°
γ	90°
Cell volume	2390.99 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	11
Hermann-Mauguin space group symbol	P 1 21/m 1
Hall space group symbol	-P 2yb
Residual factor for all reflections	0.0502
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0869
Weighted residual factors for all reflections included in the refinement	0.0927
Goodness-of-fit parameter for all reflections included in the refinement	1.055
Diffraction radiation wavelength	0.7749 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
229072 (current)	2019-11-17	cif/ Updating files of 7229960, 7229961 Original log message: Adding full bibliography for 7229960--7229961.cif.	7229960.cif
205236	2018-01-16	cif/ Adding structures of 7229960, 7229961 via cif-deposit CGI script.	7229960.cif