Crystallography Open Database

Information card for entry 2203653

2203652 << 2203653 >> 2203654

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Coordinates	2203653.cif
Structure factors	2203653.hkl
Original IUCr paper	HTML
External links	ChemSpider; PubChem

Structure parameters

Formula	C12 H17 I N2 O
Calculated formula	C12 H17 I N2 O
SMILES	[I-].O(C)c1ccc(N2CC[N+](=C2C)C)cc1
Title of publication	3-(4-Methoxyphenyl)-1,2-dimethyl-4,5-dihydroimidazolium iodide
Authors of publication	Li, Dong-Hong; Tong, Hong-Bo; Huang, Shuping; Hao, Junsheng; Zhang, Yongbin; Xia, Chi-Zhong
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	5
Pages of publication	o855 - o856
a	11.458 ± 0.0017 Å
b	7.5134 ± 0.0012 Å
c	16.307 ± 0.003 Å
α	90°
β	110.014 ± 0.002°
γ	90°
Cell volume	1319.1 ± 0.4 Å³
Cell temperature	183 ± 2 K
Ambient diffraction temperature	183 ± 2 K
Number of distinct elements	5
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	0.0296
Residual factor for significantly intense reflections	0.0258
Weighted residual factors for significantly intense reflections	0.061
Weighted residual factors for all reflections included in the refinement	0.0627
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
301803 (current)	2025-08-19	Add cross-references to PubChem compounds in COD range 2/20 Each referenced PubChem compound corresponds to the full crystal structure.	2203653.cif 2203653.hkl
201973	2017-10-13	cif/2/ Marking COD entries in range 2/20 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2203653.cif 2203653.hkl
180956	2016-04-03	hkl/2/20/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20/36.	2203653.cif 2203653.hkl
176774	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/20.	2203653.cif 2203653.hkl
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	2203653.cif 2203653.hkl
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	2203653.cif 2203653.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2203653.cif 2203653.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.	2203653.cif 2203653.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2203653.cif 2203653.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2203653.cif 2203653.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).	2203653.cif 2203653.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2203653.cif 2203653.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.	2203653.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.	2203653.cif
853	2009-11-16	cif/ Reconstructing spacegroup designators from the symmetry operators were possible. The comands used can be found in the log file reformat-spacegroups-2009.11.14.log committed with the current revision. Only lines that contained spacegroup designators were changed, and all files pass vcif test after the conversion.	2203653.cif
321	2008-03-30	Changing the COD CIF files header (comments) in all files that were recently deposited from the IUCr autodownloaded sources to the text agreed with IUCr.	2203653.cif
101	2008-02-08	Renaming the '_[local]_cod_original_file' tag into '_[local]_cod_data_source_file'. This reflects better the actual usage of the mentioned files -- they were used for data extraction, but not as originals for verbatim copying.	2203653.cif
87	2008-02-04	Adding CIF files from ActaE2004-Issues-4-12/ (1465 files).	2203653.cif