Crystallography Open Database

Information card for entry 2102050

2102049 << 2102050 >> 2102051

Preview

Coordinates	2102050.cif
Original IUCr paper	HTML

Structure parameters

Formula	C21 H22 N2 O5 S2
Calculated formula	C21 H22 N2 O5 S2
SMILES	O=S(=O)(c1ccccc1)Nc1ccc(cc1)NS(=O)(=O)c1ccccc1.CC(C)=O
Title of publication	Dimorphism and inclusion compounds of <i>N</i>,<i>N</i>'-di(benzenesulfonyl)-<i>p</i>-phenylenediamine
Authors of publication	Nagel, Norbert; Bock, Hans; Eller, Peter
Journal of publication	Acta Crystallographica Section B
Year of publication	2000
Journal volume	56
Journal issue	2
Pages of publication	234 - 244
a	17.503 ± 0.002 Å
b	7.731 ± 0.0009 Å
c	15.188 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	2055.2 ± 0.4 Å³
Cell temperature	150 ± 2 K
Ambient diffraction temperature	150 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0595
Residual factor for significantly intense reflections	0.0422
Weighted residual factors for all reflections	0.1136
Weighted residual factors for significantly intense reflections	0.1007
Goodness-of-fit parameter for all reflections	1.04
Goodness-of-fit parameter for significantly intense reflections	1.073
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176768 (current)	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.	2102050.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	2102050.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2102050.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2102050.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2102050.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).	2102050.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.	2102050.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.	2102050.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2102050.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2102050.cif