Crystallography Open Database

Information card for entry 1505188

Preview

Coordinates	1505188.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C4 H9 O11
Calculated formula	C4 H10 O11
Title of publication	Cocrystal Design Gone Awry? A New Dimorphic Hydrate of Oxalic Acid
Authors of publication	Wenger, Mazal; Bernstein, Joel
Journal of publication	Molecular Pharmaceutics
Year of publication	2007
Journal volume	4
Journal issue	3
Pages of publication	355
a	6.337 ± 0.002 Å
b	7.247 ± 0.003 Å
c	10.571 ± 0.004 Å
α	94.345 ± 0.01°
β	100.244 ± 0.009°
γ	97.674 ± 0.011°
Cell volume	471 ± 0.3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 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	0.0618
Residual factor for significantly intense reflections	0.0518
Weighted residual factors for significantly intense reflections	0.1416
Weighted residual factors for all reflections included in the refinement	0.1514
Goodness-of-fit parameter for all reflections included in the refinement	1.075
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
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1505188.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505188.cif
45397	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505188 via cif-deposit CGI script.	1505188.cif