Crystallography Open Database

Information card for entry 1552786

Preview

Coordinates	1552786.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C60.4tetrachloroethene
Formula	C68 Cl16
Calculated formula	C68 Cl16
Title of publication	Single-Crystal X-ray Diffraction Studies of Solvated Crystals of C<sub>60</sub> Reveal the Intermolecular Interactions between the Component Molecules.
Authors of publication	Chancellor, Christopher J.; Bowles, Faye L.; Franco, Jimmy U.; Pham, David M.; Rivera, Melissa; Sarina, Evan A.; Ghiassi, Kamran B.; Balch, Alan L.; Olmstead, Marilyn M.
Journal of publication	The journal of physical chemistry. A
Year of publication	2018
Journal volume	122
Journal issue	50
Pages of publication	9626 - 9636
a	10.0815 ± 0.0012 Å
b	10.1807 ± 0.0012 Å
c	13.4349 ± 0.0016 Å
α	70.5601 ± 0.0016°
β	68.6395 ± 0.0016°
γ	79.8573 ± 0.0017°
Cell volume	1208.6 ± 0.2 Å³
Cell temperature	180 ± 2 K
Ambient diffraction temperature	180 ± 2 K
Number of distinct elements	2
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0698
Residual factor for significantly intense reflections	0.0606
Weighted residual factors for significantly intense reflections	0.1565
Weighted residual factors for all reflections included in the refinement	0.164
Goodness-of-fit parameter for all reflections included in the refinement	1.039
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
227418 (current)	2019-11-11	cif/ Adding structures of 1552786 via cif-deposit CGI script.	1552786.cif