Crystallography Open Database

Information card for entry 1555268

Preview

Coordinates	1555268.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C9 H6 O13.5
Calculated formula	C9 H6 O13.5
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	25.869 ± 0.004 Å
b	16.419 ± 0.003 Å
c	3.606 ± 0.0006 Å
α	90°
β	93.617 ± 0.004°
γ	90°
Cell volume	1528.6 ± 0.4 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0727
Residual factor for significantly intense reflections	0.0688
Weighted residual factors for significantly intense reflections	0.1992
Weighted residual factors for all reflections included in the refinement	0.2049
Goodness-of-fit parameter for all reflections included in the refinement	1.07
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.	1555268.cif