Crystallography Open Database

Information card for entry 2203104

2203103 << 2203104 >> 2203105

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Coordinates	2203104.cif
Structure factors	2203104.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Common name	p-methylphenyl 3-nitrobenzenesulfonate
Chemical name	4-Methylphenyl 3-nitrobenzenesulfonate
Formula	C13 H11 N O5 S
Calculated formula	C13 H11 N O5 S
SMILES	S(=O)(=O)(Oc1ccc(cc1)C)c1cc(N(=O)=O)ccc1
Title of publication	4-Methylphenyl 3-nitrobenzenesulfonate
Authors of publication	Nagarajan Vembu; Maruthai Nallu; Semih Durmus; Mathew Pazner; Jered Garrison; Wiley J. Youngs
Journal of publication	Acta Crystallographica Section E
Year of publication	2004
Journal volume	60
Journal issue	1
Pages of publication	o1 - o3
a	9.2127 ± 0.0013 Å
b	12.9944 ± 0.0019 Å
c	10.5892 ± 0.0015 Å
α	90°
β	93.267 ± 0.002°
γ	90°
Cell volume	1265.6 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0364
Residual factor for significantly intense reflections	0.0332
Weighted residual factors for significantly intense reflections	0.0888
Weighted residual factors for all reflections included in the refinement	0.0911
Goodness-of-fit parameter for all reflections included in the refinement	1.047
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
201973 (current)	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.	2203104.cif 2203104.hkl
180951	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 2/20/31.	2203104.cif 2203104.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.	2203104.cif 2203104.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2203104.cif 2203104.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.	2203104.cif 2203104.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2203104.cif 2203104.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2203104.cif 2203104.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).	2203104.cif 2203104.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2203104.cif 2203104.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.	2203104.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' ) &	2203104.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.	2203104.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.	2203104.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.	2203104.cif
30	2008-01-27	Adding the reprocessed files from my first COD deposition. Reprocessing with the new cif-tools scripts removed missing tags and added Acta Cryst. Coeditor codes into those files where the corresponding CIF tag was present. Not all reprocessed files were changed. Alsin two entries, cif/8/8000061.cif and cif/8/8000065.cif, were removed manually, both from the CIF file directory and from the cif2cod.txt file, since these two files were detected to be duplicates.	2203104.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2203104.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2203104.cif
5	2008-01-03	Adding 507 CIF files deposited into COD today, on 2008.01.03.	2203104.cif