Crystallography Open Database

Information card for entry 2208654

2208653 << 2208654 >> 2208655

Preview

Coordinates	2208654.cif
Structure factors	2208654.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	Bis[1,2,3,5-tetramethyl-4-nitropyrazolium] dihydronium tris(4-methyl-3,5-dinitrobenzenesulfonate)
Formula	C35 H44 N12 O27 S3
Calculated formula	C35 H44 N12 O27 S3
SMILES	c1(c(n([n+](c1C)C)C)C)N(=O)=O.c1(c(n([n+](c1C)C)C)C)N(=O)=O.c1(c(cc(cc1N(=O)=O)S(=O)(=O)[O-])N(=O)=O)C.c1(c(cc(cc1N(=O)=O)S(=O)(=O)[O-])N(=O)=O)C.c1(c(cc(cc1N(=O)=O)S(=O)(=O)[O-])N(=O)=O)C.[OH2][H+][OH2]
Title of publication	Bis(1,2,3,5-tetramethyl-4-nitropyrazolium) dihydronium tris(4-methyl-3,5-dinitrobenzenesulfonate) forms <i>C</i>(8) chains through O—H···O bonding <i>via</i> the dihydronium cation
Authors of publication	Janet M. S. Skakle; James L. Wardell
Journal of publication	Acta Crystallographica Section E
Year of publication	2006
Journal volume	62
Journal issue	4
Pages of publication	o1402 - o1404
a	26.0927 ± 0.0005 Å
b	8.1723 ± 0.0001 Å
c	24.0602 ± 0.0006 Å
α	90°
β	106.724 ± 0.0008°
γ	90°
Cell volume	4913.52 ± 0.17 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.074
Residual factor for significantly intense reflections	0.0499
Weighted residual factors for significantly intense reflections	0.1303
Weighted residual factors for all reflections included in the refinement	0.1454
Goodness-of-fit parameter for all reflections included in the refinement	1.056
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
181006 (current)	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 2/20/86.	2208654.cif 2208654.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.	2208654.cif 2208654.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2208654.cif 2208654.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.	2208654.cif 2208654.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2208654.cif 2208654.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2208654.cif 2208654.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).	2208654.cif 2208654.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2208654.cif 2208654.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.	2208654.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.	2208654.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.	2208654.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.	2208654.cif