Crystallography Open Database

Information card for entry 2223173

Preview

Coordinates	2223173.cif
Structure factors	2223173.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	1:1 cocrystal of theophylline and gentisic acid
Chemical name	Theophylline‒gentisic acid (1/1)
Formula	C14 H14 N4 O6
Calculated formula	C14 H14 N4 O6
SMILES	Oc1c(cc(O)cc1)C(=O)O.O=C1N(c2nc[nH]c2C(=O)N1C)C
Title of publication	Theophylline‒gentisic acid (1/1)
Authors of publication	Aitipamula, Srinivasulu; Chow, Pui Shan; Tan, Reginald B. H.
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	9
Pages of publication	o2126 - o2127
a	7.0989 ± 0.0014 Å
b	8.0543 ± 0.0016 Å
c	13.034 ± 0.003 Å
α	86.08 ± 0.03°
β	81.27 ± 0.03°
γ	74.14 ± 0.03°
Cell volume	708.3 ± 0.3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0484
Residual factor for significantly intense reflections	0.0464
Weighted residual factors for significantly intense reflections	0.1249
Weighted residual factors for all reflections included in the refinement	0.127
Goodness-of-fit parameter for all reflections included in the refinement	1.082
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
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2223173.cif 2223173.hkl
181152	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/31.	2223173.cif 2223173.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2223173.cif 2223173.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2223173.cif 2223173.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.	2223173.cif 2223173.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2223173.cif 2223173.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2223173.cif 2223173.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).	2223173.cif 2223173.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.	2223173.cif 2223173.hkl
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.	2223173.cif 2223173.hkl
830	2009-10-12	hkl/ Adding Fobs data for the structures deposited from Acta-Cryst-C-2009_09/ and Acta-Cryst-E-2009_09/.	2223173.cif 2223173.hkl
828	2009-10-12	cod/cif/ Depositing structures from the Acta-Cryst-C-2009_09/, Acta-Cryst-E-2009_09/ and Chem-Comm-2009_01-38/ data.	2223173.cif