Crystallography Open Database

Information card for entry 1555269

Preview

Coordinates	1555269.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C12 H14 O7
Calculated formula	C12 H14 O7
SMILES	OC(=O)c1cc(cc(c1)C(=O)O)C(=O)O.OCCC
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	9.1671 ± 0.0017 Å
b	9.4589 ± 0.0018 Å
c	9.6179 ± 0.0017 Å
α	93.22 ± 0.005°
β	116.28 ± 0.005°
γ	118.728 ± 0.005°
Cell volume	616.2 ± 0.2 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0759
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1107
Weighted residual factors for all reflections included in the refinement	0.1203
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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.	1555269.cif