Crystallography Open Database

Information card for entry 2104219

Preview

Coordinates	2104219.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	bis-thiourea pyridinium iodide
Formula	C7 H14 I N5 S2
Calculated formula	C7 H14 I N5 S2
SMILES	[I-].S=C(N)N.S=C(N)N.c1c[nH+]ccc1
Title of publication	Redetermination of the structure and dielectric properties of bis(thiourea) pyridinium iodide ‒ a new ferroelectric inclusion compound
Authors of publication	Małuszyńska, H.; Czarnecki, P.; Fojud, Z.; Wasicki, J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	5
Pages of publication	567 - 572
a	14.86 ± 0.001 Å
b	11.291 ± 0.001 Å
c	8.307 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	1393.8 ± 0.4 Å³
Cell temperature	110 ± 0.2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	5
Space group number	33
Hermann-Mauguin space group symbol	P 21 c n
Hall space group symbol	P -2n 2a
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.027
Weighted residual factors for significantly intense reflections	0.0647
Weighted residual factors for all reflections included in the refinement	0.075
Goodness-of-fit parameter for all reflections included in the refinement	0.994
Diffraction radiation wavelength	0.7103 Å
Diffraction radiation type	MoKαlpha
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2104219.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2104219.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104219.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104219.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104219.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).	2104219.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.	2104219.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	2104219.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.	2104219.cif
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2104219.cif
607	2009-03-28	Adding CIFs from the Acta-Cryst-B-2008_05-06/ deposition.	2104219.cif