Crystallography Open Database

Information card for entry 1552793

Preview

Coordinates	1552793.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C60.benzene.dichloromethane
Formula	C67 H8 Cl2
Calculated formula	C67 H8 Cl2
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	20.8431 ± 0.0008 Å
b	17.181 ± 0.0007 Å
c	9.9614 ± 0.0004 Å
α	90°
β	107.503 ± 0.002°
γ	90°
Cell volume	3402.1 ± 0.2 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.0731
Residual factor for significantly intense reflections	0.0581
Weighted residual factors for significantly intense reflections	0.1486
Weighted residual factors for all reflections included in the refinement	0.1576
Goodness-of-fit parameter for all reflections included in the refinement	1.031
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
227425 (current)	2019-11-11	cif/ Adding structures of 1552793 via cif-deposit CGI script.	1552793.cif