Crystallography Open Database

Information card for entry 1552787

Preview

Coordinates	1552787.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C60.4tetrachloroethene
Formula	C68 Cl16
Calculated formula	C68 Cl16
SMILES	c12c3c4c5c6c1c1c7c8c6c6c5c5c9c4c4c3c3c%10c2c1c1c2c%10c%10c3c3c4c4c9c9c%11c%12c%13c%14c%15c%16c%17c%13c%11c4c3c%17c%10c%16c2c2c%15c3c%14c4c%12c(c59)c6c4c8c3c7c12.C(=C(Cl)Cl)(Cl)Cl.ClC(=C(Cl)Cl)Cl.C(=C(Cl)Cl)(Cl)Cl.C(=C(Cl)Cl)(Cl)Cl
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	10.093 ± 0.002 Å
b	10.189 ± 0.002 Å
c	13.214 ± 0.003 Å
α	102.27 ± 0.03°
β	111.08 ± 0.03°
γ	100.52 ± 0.03°
Cell volume	1187.9 ± 0.6 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 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	0.052
Residual factor for significantly intense reflections	0.0474
Weighted residual factors for significantly intense reflections	0.1332
Weighted residual factors for all reflections included in the refinement	0.1381
Goodness-of-fit parameter for all reflections included in the refinement	1.065
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
227419 (current)	2019-11-11	cif/ Adding structures of 1552787 via cif-deposit CGI script.	1552787.cif