Crystallography Open Database

Information card for entry 1505187

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Structure parameters

Formula	C2 H5 O5.5
Calculated formula	C2 H5 O5.5
SMILES	O.O=C([O-])C(=O)O.[OH3+]
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	11.231 ± 0.002 Å
b	12.33 ± 0.002 Å
c	6.9082 ± 0.0012 Å
α	90°
β	90°
γ	90°
Cell volume	956.6 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	3
Space group number	62
Hermann-Mauguin space group symbol	P n m a
Hall space group symbol	-P 2ac 2n
Residual factor for all reflections	0.0605
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1745
Weighted residual factors for all reflections included in the refinement	0.1795
Goodness-of-fit parameter for all reflections included in the refinement	1.073
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
201954 (current)	2017-10-13	cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	1505187.cif
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	1505187.cif
120071	2014-07-11	Adding DOIs to range 1 structures.	1505187.cif
45396	2012-03-20	../uploads/cif-deposit/cod/cif Adding structures of 1505187 via cif-deposit CGI script.	1505187.cif