Crystallography Open Database

Information card for entry 1552792

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Coordinates	1552792.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C60.2tetrachloroethene
Formula	C64 Cl8
Calculated formula	C64 Cl8
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	16.0981 ± 0.0012 Å
b	11.4891 ± 0.0009 Å
c	10.2043 ± 0.0008 Å
α	90°
β	102.026 ± 0.0011°
γ	90°
Cell volume	1845.9 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	2
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0423
Residual factor for significantly intense reflections	0.0384
Weighted residual factors for significantly intense reflections	0.1086
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	1.04
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
227424 (current)	2019-11-11	cif/ Adding structures of 1552792 via cif-deposit CGI script.	1552792.cif