Crystallography Open Database

Information card for entry 2017133

2017132 << 2017133 >> 2017134

Preview

Coordinates	2017133.cif
Structure factors	2017133.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	3-carbamoylpyridinium hydrogen chloranilate
Chemical name	3-carbamoylpyridinium 2,5-dichloro-4-hydroxy-3,6-dioxocyclohexa-1,4-dienolate
Formula	C12 H8 Cl2 N2 O5
Calculated formula	C12 H8 Cl2 N2 O5
SMILES	ClC1=C(O)C(=O)C(Cl)=C([O-])C1=O.O=C(N)c1c[nH+]ccc1
Title of publication	Hydrogen-bonded structures of the isomeric 2-, 3- and 4-carbamoylpyridinium hydrogen chloranilates
Authors of publication	Gotoh, Kazuma; Nagoshi, Hirokazu; Ishida, Hiroyuki
Journal of publication	Acta Crystallographica Section C
Year of publication	2009
Journal volume	65
Journal issue	6
Pages of publication	o273 - o277
a	9.9861 ± 0.0005 Å
b	6.1438 ± 0.0003 Å
c	11.6027 ± 0.0005 Å
α	90°
β	114.858 ± 0.0016°
γ	90°
Cell volume	645.9 ± 0.05 Å³
Cell temperature	100 ± 1 K
Number of distinct elements	5
Space group number	7
Hermann-Mauguin space group symbol	P 1 c 1
Hall space group symbol	P -2yc
Residual factor for all reflections	0.0382
Residual factor for significantly intense reflections	0.0328
Weighted residual factors for significantly intense reflections	0.1119
Weighted residual factors for all reflections included in the refinement	0.1492
Goodness-of-fit parameter for all reflections included in the refinement	1.005
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

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.	2017133.cif 2017133.hkl
180840	2016-04-02	cif/2/01/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/01/71.	2017133.cif 2017133.hkl
176435	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries from ranges 1, 2.	2017133.cif 2017133.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2017133.cif 2017133.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.	2017133.cif 2017133.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2017133.cif 2017133.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2017133.cif 2017133.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).	2017133.cif 2017133.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.	2017133.cif 2017133.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.	2017133.cif 2017133.hkl
819	2009-09-11	hkl/ Adding Fobs data from the recent IUCr structure depositions.	2017133.cif 2017133.hkl
814	2009-09-04	cif/ Adding depositions of the Acta-Cryst-B-2009_03/, Acta-Cryst-C-2009_06/, Acta-Cryst-E-2009_06/ and J-Appl-Cryst-2009_03 structures.	2017133.cif