Crystallography Open Database

Information card for entry 8101954

8101953 << 8101954 >> 8101955

Preview

Coordinates	8101954.cif
External links	ChemSpider

Structure parameters

Chemical name	3,5-dinitro-2-pyridone
Formula	C5 H3 N3 O5
Calculated formula	C5 H3 N3 O5
SMILES	[nH]1c(=O)c(N(=O)=O)cc(N(=O)=O)c1
Title of publication	Crystal structure of 3,5-dinitro-2-pyridone, C~5~H~3~NO(NO~2~)~2~
Authors of publication	Zhang, G.-F.; She, J.-B.; Dou, Y.-L.; Fan, R.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	2
Pages of publication	183 - 184
a	12.335 ± 0.004 Å
b	9.636 ± 0.003 Å
c	5.738 ± 0.002 Å
α	90°
β	90°
γ	90°
Cell volume	682 ± 0.4 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	33
Hermann-Mauguin space group symbol	P n a 21
Hall space group symbol	P 2c -2n
Residual factor for all reflections	0.0349
Residual factor for significantly intense reflections	0.0314
Weighted residual factors for significantly intense reflections	0.0803
Weighted residual factors for all reflections included in the refinement	0.0849
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
202018 (current)	2017-10-14	cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	8101954.cif
176728	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8.	8101954.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	8101954.cif
107948	2014-03-25	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8101954.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8101954.cif
12693	2011-03-05	../uploads/cif-deposit/cod/cif Adding structures of 8101954 via cif-deposit CGI script.	8101954.cif