Crystallography Open Database

Information card for entry 1552789

Preview

Coordinates	1552789.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H12
Calculated formula	C65 H12
SMILES	c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41.CCCCC
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	9.974 ± 0.003 Å
b	31.629 ± 0.009 Å
c	10.014 ± 0.003 Å
α	90°
β	90.149 ± 0.004°
γ	90°
Cell volume	3159.1 ± 1.6 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	2
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0466
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.1199
Weighted residual factors for all reflections included in the refinement	0.1216
Goodness-of-fit parameter for all reflections included in the refinement	1.24
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
227421 (current)	2019-11-11	cif/ Adding structures of 1552789 via cif-deposit CGI script.	1552789.cif