Crystallography Open Database

Information card for entry 2222983

Preview

Coordinates	2222983.cif
Structure factors	2222983.hkl
Original IUCr paper	HTML
External links	PubChem

Structure parameters

Chemical name	4-(2-Hydroxyethyl)anilinium 3,5-dinitrobenzoate
Formula	C15 H15 N3 O7
Calculated formula	C15 H15 N3 O7
SMILES	OCCc1ccc([NH3+])cc1.O=C([O-])c1cc(N(=O)=O)cc(N(=O)=O)c1
Title of publication	4-(2-Hydroxyethyl)anilinium 3,5-dinitrobenzoate
Authors of publication	Smith, Graham; Wermuth, Urs D.
Journal of publication	Acta Crystallographica Section E
Year of publication	2009
Journal volume	65
Journal issue	9
Pages of publication	o2109
a	15.9566 ± 0.0019 Å
b	5.7844 ± 0.0005 Å
c	17.4118 ± 0.0014 Å
α	90°
β	102.811 ± 0.01°
γ	90°
Cell volume	1567.1 ± 0.3 Å³
Cell temperature	297 ± 2 K
Ambient diffraction temperature	297 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0552
Residual factor for significantly intense reflections	0.0369
Weighted residual factors for significantly intense reflections	0.0939
Weighted residual factors for all reflections included in the refinement	0.0991
Goodness-of-fit parameter for all reflections included in the refinement	0.984
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
301805 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/22 Each referenced PubChem compound corresponds to the full crystal structure.	2222983.cif 2222983.hkl
181150	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 2/22/29.	2222983.cif 2222983.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.	2222983.cif 2222983.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2222983.cif 2222983.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.	2222983.cif 2222983.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2222983.cif 2222983.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2222983.cif 2222983.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).	2222983.cif 2222983.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.	2222983.cif 2222983.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.	2222983.cif 2222983.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/.	2222983.cif 2222983.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.	2222983.cif