Crystallography Open Database

Information card for entry 2015506

2015505 << 2015506 >> 2015507

Preview

Coordinates	2015506.cif
Original IUCr paper	HTML

Structure parameters

Chemical name	2,3,4,5,6-Pentanitroaniline 1,2-dichloroethane disolvate
Formula	C8 H6 Cl2 N6 O10
Calculated formula	C8 H6 Cl2 N6 O10
Title of publication	2,3,4,5,6-Pentanitroaniline 1,2-dichloroethane disolvate: `push‒pull' deformation of aromatic rings by intramolecular charge transfer
Authors of publication	Rosokha, Sergiy V.; Lu, Jian-Jiang; Dibrov, Sergey M.; Kochi, Jay K.
Journal of publication	Acta Crystallographica Section C
Year of publication	2006
Journal volume	62
Journal issue	8
Pages of publication	o464 - o466
a	11.327 ± 0.004 Å
b	21.621 ± 0.007 Å
c	7.911 ± 0.003 Å
α	90°
β	128.941 ± 0.006°
γ	90°
Cell volume	1506.9 ± 0.9 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	5
Space group number	12
Hermann-Mauguin space group symbol	C 1 2/m 1
Hall space group symbol	-C 2y
Residual factor for all reflections	0.0777
Residual factor for significantly intense reflections	0.0527
Weighted residual factors for significantly intense reflections	0.1394
Weighted residual factors for all reflections included in the refinement	0.1478
Goodness-of-fit parameter for all reflections included in the refinement	1.093
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
176760 (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 2/01.	2015506.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2015506.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2015506.cif
31986	2012-01-04	cif/ Changing more tags to match the dictionary specifications: -_diffrn_standards_interval_count none -_diffrn_standards_interval_time none -_diffrn_standards_number none +_diffrn_standards_interval_count 0 +_diffrn_standards_interval_time . +_diffrn_standards_number 0	2015506.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2015506.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).	2015506.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.	2015506.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.	2015506.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.	2015506.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.	2015506.cif
179	2008-02-29	Adding CIF files from today's Acta-Cryst-C-2006-04_12/ deposition.	2015506.cif