Crystallography Open Database

Information card for entry 8102078

8102077 << 8102078 >> 8102079

Preview

Coordinates	8102078.cif

Structure parameters

Chemical name	4-oxo-3,5-dinitropyridine-N-hydroxide monohydrate
Formula	C5 H5 N3 O7
Calculated formula	C5 H5 N3 O7
Title of publication	Crystal structure of 4-oxo-3,5-dinitropyridine-N-hydroxide monohydrate, C~5~NH~2~(NO~2~)~2~O(OH) · H~2~O
Authors of publication	Tang, F.-Y.; She, J.-B.; Li, J.-Z.; Zhang, G.-F.; Zahn, G.
Journal of publication	Zeitschrift für Kristallographie - New Crystal Structures
Year of publication	2006
Journal volume	221
Journal issue	4
Pages of publication	539 - 540
a	13.113 ± 0.005 Å
b	13.113 ± 0.005 Å
c	4.941 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	849.6 ± 0.7 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	4
Space group number	113
Hermann-Mauguin space group symbol	P -4 21 m
Hall space group symbol	P -4 2ab
Residual factor for all reflections	0.102
Residual factor for significantly intense reflections	0.0479
Weighted residual factors for significantly intense reflections	0.1092
Weighted residual factors for all reflections included in the refinement	0.1367
Goodness-of-fit parameter for all reflections included in the refinement	1.033
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
176728 (current)	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.	8102078.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 {}'	8102078.cif
108008	2014-03-26	cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page.	8102078.cif
35911	2012-02-28	cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree.	8102078.cif
12817	2011-03-06	../uploads/cif-deposit/cod/cif Adding structures of 8102078 via cif-deposit CGI script.	8102078.cif