Crystallography Open Database

Information card for entry 2017006

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Preview

Coordinates	2017006.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	nicotinamidium hydrogen 4,5-dichlorophthalate
Chemical name	3-(aminocarbonyl)pyridinium 2-carboxy-4,5-dichlorobenzoate
Formula	C14 H10 Cl2 N2 O5
Calculated formula	C14 H10 Cl2 N2 O5
SMILES	Clc1cc(c(cc1Cl)C(=O)O)C(=O)[O-].O=C(N)c1c[nH+]ccc1
Title of publication	Zero-, one- and two-dimensional hydrogen-bonded structures in the 1:1 proton-transfer compounds of 4,5-dichlorophthalic acid with the monocyclic heteroaromatic Lewis bases 2-aminopyrimidine, nicotinamide and isonicotinamide
Authors of publication	Smith, Graham; Wermuth, Urs D.; White, Jonathan M.
Journal of publication	Acta Crystallographica Section C
Year of publication	2009
Journal volume	65
Journal issue	3
Pages of publication	o103 - o107
a	11.4303 ± 0.0003 Å
b	13.7933 ± 0.0003 Å
c	9.2082 ± 0.0002 Å
α	90°
β	99.454 ± 0.002°
γ	90°
Cell volume	1432.06 ± 0.06 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0448
Residual factor for significantly intense reflections	0.035
Weighted residual factors for significantly intense reflections	0.0915
Weighted residual factors for all reflections included in the refinement	0.095
Goodness-of-fit parameter for all reflections included in the refinement	0.956
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201957 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/01 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2017006.cif
176760	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01.	2017006.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017006.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2017006.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017006.cif
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).	2017006.cif
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.	2017006.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.	2017006.cif
678	2009-04-24	Depositing CIFs from the following journal issues: Acta-Cryst-B-2009_01/ Acta-Cryst-C-2009_01-03/ Acta-Cryst-E-2009_01-03/	2017006.cif