Crystallography Open Database

Information card for entry 2105668

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Structure parameters

Formula	C2 H6 O6
Calculated formula	C2 H6 O6
SMILES	OC(=O)C(=O)O.O.O
Title of publication	Charge Density Studies Using CCD Detectors: Oxalic Acid at 100 K Revisited
Authors of publication	Martin, A.; Pinkerton, A. A.
Journal of publication	Acta Crystallographica Section B
Year of publication	1998
Journal volume	54
Journal issue	4
Pages of publication	471 - 477
a	6.1024 ± 0.0001 Å
b	3.4973 ± 0.0001 Å
c	11.9586 ± 0.0002 Å
α	90°
β	105.771 ± 0.001°
γ	90°
Cell volume	245.612 ± 0.009 Å³
Number of distinct elements	3
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
301802 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/10 Each referenced PubChem compound corresponds to the full crystal structure.	2105668.cif
278324	2022-10-03	cod/ Added an explicit space group symmetry operation list based on the provided space group symbols and updated space group information using the 'cif_filter' program.	2105668.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2105668.cif
90947	2013-11-21	cif/2/10/ (saulius@koala.ibt.lt) Adding structures form the 'fr0004' CIF (1998 Acta Cryst B); the structures were rejected by the automated COD deposition pipeline because of missing thermal displacement parameters.	2105668.cif