Crystallography Open Database

Information card for entry 2212719

Preview

Coordinates	2212719.cif
Structure factors	2212719.hkl
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Chemical name	5-Carboxybenzene-1,2,3-triyl triacetate hemihydrate
Formula	C13 H13 O8.5
Calculated formula	C13 H13 O8.5
SMILES	C(=O)(c1cc(c(c(c1)OC(=O)C)OC(=O)C)OC(=O)C)O.O
Title of publication	3,4,5-Triacetoxybenzoic acid hemihydrate
Authors of publication	Li, Zhen-Huan; Guo, Ming-Lin
Journal of publication	Acta Crystallographica Section E
Year of publication	2007
Journal volume	63
Journal issue	3
Pages of publication	o1167 - o1168
a	8.4384 ± 0.0018 Å
b	9.797 ± 0.002 Å
c	19.276 ± 0.004 Å
α	83.705 ± 0.004°
β	81.735 ± 0.004°
γ	78.98 ± 0.004°
Cell volume	1542.4 ± 0.6 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 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	0.1302
Residual factor for significantly intense reflections	0.0546
Weighted residual factors for significantly intense reflections	0.1337
Weighted residual factors for all reflections included in the refinement	0.1732
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
301804 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/21 Each referenced PubChem compound corresponds to the full crystal structure.	2212719.cif 2212719.hkl
201974	2017-10-13	cif/2/ Marking COD entries in range 2/21 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2212719.cif 2212719.hkl
181047	2016-04-03	hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/27.	2212719.cif 2212719.hkl
176432	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	2212719.cif 2212719.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2212719.cif 2212719.hkl
88064	2013-08-29	Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet.	2212719.cif 2212719.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2212719.cif 2212719.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2212719.cif 2212719.hkl
26029	2011-09-17	cif/2/ Reverting changes of revision 25271: ( cd cif/2/; svn merge -r25271:25270 . ) The problem was that the reprocessed files from IUCr, although were more complete, "resurrected" data errors that were corrected in the previous recisions. The additional data that have been extracted during the reprocessing will have to be merged without overwriting the existing values in COD files, except some explicit and controlled cases (such as publication titles and chemical names).	2212719.cif 2212719.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2212719.cif 2212719.hkl
25271	2011-09-10	cif/2/ Adding reporocessed IUCr CIFs for the years 1980-2010. The CIFs now contain more complete bibliography, substance names, correctly unfolded text fields (using the CIF line unfolding protocol), explicitely set cell angles, and _cod_data_source_block fields.	2212719.cif
966	2010-01-30	cif/ Adding _cod_database_code tags to all COD entries. Adding tag description to the cif_cod.dic dictionary so that COD entries can be validated.	2212719.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2212719.cif