Crystallography Open Database

Information card for entry 1559146

Preview

Coordinates	1559146.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C70.toluene
Formula	C77 H8
Calculated formula	C77 H8
Title of publication	Fullerene nanostructures: how the oblong shape of C<sub>70</sub> forms a cocrystal with an enormous asymmetric unit and related cocrystals.
Authors of publication	Baldauf, Lilia M.; Ghiassi, Kamran B.; Olmstead, Marilyn M.; Balch, Alan L.
Journal of publication	Nanoscale
Year of publication	2020
Journal volume	12
Journal issue	39
Pages of publication	20356 - 20363
a	32.398 ± 0.006 Å
b	21.103 ± 0.004 Å
c	32.293 ± 0.006 Å
α	90°
β	90.006 ± 0.003°
γ	90°
Cell volume	22079 ± 7 Å³
Cell temperature	90 ± 2 K
Ambient diffraction temperature	90 ± 2 K
Number of distinct elements	2
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1452
Residual factor for significantly intense reflections	0.1167
Weighted residual factors for significantly intense reflections	0.2747
Weighted residual factors for all reflections included in the refinement	0.2956
Goodness-of-fit parameter for all reflections included in the refinement	1.039
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
258884 (current)	2020-11-06	cif/ Updating files of 1559144, 1559145, 1559146, 1559147 Original log message: Adding full bibliography for 1559144--1559147.cif.	1559146.cif
256616	2020-09-22	cif/ Adding structures of 1559144, 1559145, 1559146, 1559147 via cif-deposit CGI script.	1559146.cif