Crystallography Open Database

Information card for entry 1555272

Preview

Coordinates	1555272.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H12 O20
Calculated formula	C18 H12 O20
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	16.523 ± 0.0016 Å
b	16.523 ± 0.0016 Å
c	19.4 ± 0.002 Å
α	90°
β	90°
γ	120°
Cell volume	4586.8 ± 0.8 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	154
Hermann-Mauguin space group symbol	P 32 2 1
Hall space group symbol	P 32 2"
Residual factor for all reflections	0.1344
Residual factor for significantly intense reflections	0.0777
Weighted residual factors for significantly intense reflections	0.1893
Weighted residual factors for all reflections included in the refinement	0.2266
Goodness-of-fit parameter for all reflections included in the refinement	0.981
Diffraction radiation probe	x-ray
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
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.	1555272.cif