Crystallography Open Database

Information card for entry 2104473

Preview

Coordinates	2104473.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Formula	N2 O4
Calculated formula	N2 O4
SMILES	N(=O)(=O)N(=O)(=O)
Title of publication	The experimental and theoretical QTAIMC study of the atomic and molecular interactions in dinitrogen tetroxide
Authors of publication	Tsirelson, Vladimir G.; Shishkina, Anastasia V.; Stash, Adam I.; Parsons, Simon
Journal of publication	Acta Crystallographica Section B
Year of publication	2009
Journal volume	65
Journal issue	5
Pages of publication	647 - 658
a	7.7529 ± 0.0001 Å
b	7.7529 ± 0.0001 Å
c	7.7529 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	466.007 ± 0.01 Å³
Cell temperature	100 K
Ambient diffraction temperature	100 K
Number of distinct elements	2
Space group number	204
Hermann-Mauguin space group symbol	I m -3
Hall space group symbol	-I 2 2 3
Residual factor for all reflections	0.0293
Residual factor for significantly intense reflections	0.0278
Weighted residual factors for all reflections	0.0763
Weighted residual factors for significantly intense reflections	0.0752
Weighted residual factors for all reflections included in the refinement	0.0763
Goodness-of-fit parameter for all reflections included in the refinement	1.0277
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2104473.cif
176428	2016-02-13	Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively.	2104473.cif
175786	2016-02-04	cif/2/10/ (antanas@echidna.ibt.lt) Adding cell constants, Z number and symmetry operators for entry 2104473 from entry 2104473 since these entries seem to describe the same experimental data but with different refinement methods applied.	2104473.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104473.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2104473.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104473.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).	2104473.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.	2104473.cif
5310	2011-01-02	cif/ Running cif_fix_enum with the core CIF dictionary on COD ranges 2, 8 and 9. Range 9 remained unchanged, and in ranges 2 and 8 there were 17309 modified files, most changes were fixes enumerator case.	2104473.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.	2104473.cif
838	2009-11-11	cif/2/ Adding files from data processed in Acta-Cryst-B-2009_05/, Acta-Cryst-C-2009_10/, Acta-Cryst-E-2009_10/ and J-Appl-Cryst-2009_05/.	2104473.cif