Crystallography Open Database

Information card for entry 2104474

Preview

Coordinates	2104474.cif
Original IUCr paper	HTML

Structure parameters

Formula	?
Calculated formula	N0.5 O2
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	466.01 Å³
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 significantly intense reflections	0.015
Weighted residual factors for all reflections included in the refinement	0.023
Goodness-of-fit parameter for all reflections included in the refinement	1.443
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
175786 (current)	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.	2104474.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2104474.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2104474.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.	2104474.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/.	2104474.cif