Crystallography Open Database

Information card for entry 1552791

Preview

Coordinates	1552791.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H10 O
Calculated formula	C64 H10 O
SMILES	c12c3c4c5c6c1c1c7c2c2c8c3c3c4c4c9c5c5c6c6c1c1c%10c7c7c2c2c8c8c3c3c4c4c9c9c5c5c6c1c1c6c%10c7c7c2c2c8c3c3c4c4c9c5c1c1c6c7c2c3c41.CCOCC
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	9.948 ± 0.002 Å
b	31.536 ± 0.007 Å
c	9.988 ± 0.002 Å
α	90°
β	90.035 ± 0.003°
γ	90°
Cell volume	3133.4 ± 1.1 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	3
Space group number	9
Hermann-Mauguin space group symbol	C 1 c 1
Hall space group symbol	C -2yc
Residual factor for all reflections	0.0344
Residual factor for significantly intense reflections	0.0342
Weighted residual factors for significantly intense reflections	0.0843
Weighted residual factors for all reflections included in the refinement	0.0847
Goodness-of-fit parameter for all reflections included in the refinement	1.072
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
227423 (current)	2019-11-11	cif/ Adding structures of 1552791 via cif-deposit CGI script.	1552791.cif