Crystallography Open Database

Information card for entry 1555261

Preview

Coordinates	1555261.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H72 O24
Calculated formula	C60 H72 O24
Title of publication	Mining predicted crystal structure landscapes with high throughput crystallisation: old molecules, new insights
Authors of publication	Cui, Peng; McMahon, David P.; Spackman, Peter R.; Alston, Ben M.; Little, Marc A.; Day, Graeme M.; Cooper, Andrew I.
Journal of publication	Chemical Science
Year of publication	2019
Journal volume	10
Journal issue	43
Pages of publication	9988
a	16.238 ± 0.0002 Å
b	16.238 ± 0.0002 Å
c	22.3825 ± 0.0003 Å
α	90°
β	90°
γ	90°
Cell volume	5901.65 ± 0.13 Å³
Cell temperature	100.01 ± 0.1 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	88
Hermann-Mauguin space group symbol	I 41/a :2
Hall space group symbol	-I 4ad
Residual factor for all reflections	0.0639
Residual factor for significantly intense reflections	0.0511
Weighted residual factors for significantly intense reflections	0.1334
Weighted residual factors for all reflections included in the refinement	0.1421
Goodness-of-fit parameter for all reflections included in the refinement	1.064
Diffraction radiation probe	x-ray
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
238432 (current)	2019-11-24	cif/ Adding structures of 1555259, 1555260, 1555261, 1555262, 1555263, 1555264, 1555265, 1555266, 1555267, 1555268, 1555269, 1555270, 1555271, 1555272, 1555273, 1555274, 1555275 via cif-deposit CGI script.	1555261.cif