Crystallography Open Database

Information card for entry 1555273

Preview

Coordinates	1555273.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C14 H20 O25.5
Calculated formula	C14 H19.9996 O25.4992
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	11.4331 ± 0.0008 Å
b	11.4331 ± 0.0008 Å
c	11.4312 ± 0.0008 Å
α	90°
β	90°
γ	90°
Cell volume	1494.24 ± 0.18 Å³
Cell temperature	200 K
Ambient diffraction temperature	200 K
Number of distinct elements	3
Space group number	134
Hermann-Mauguin space group symbol	P 42/n n m :2
Hall space group symbol	-P 4ac 2bc
Residual factor for all reflections	0.086
Residual factor for significantly intense reflections	0.076
Weighted residual factors for significantly intense reflections	0.1852
Weighted residual factors for all reflections included in the refinement	0.2009
Goodness-of-fit parameter for all reflections included in the refinement	1.142
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.	1555273.cif