Crystallography Open Database

Information card for entry 2300007

Preview

Coordinates	2300007.cif
Structure factors	2300007.hkl
Original paper (by DOI)	HTML
External links	ChemSpider

Structure parameters

Chemical name	5-nitro-2,4-dihydro-3H-1,2,4,-triazol-3-one
Formula	C2 H2 N4 O3
Calculated formula	C2 H2 N4 O3
SMILES	[nH]1nc([nH]c1=O)N(=O)=O
Title of publication	Energetic materials: variable-temperature crystal structure of β-NTO
Authors of publication	Bolotina, Nadezhda B.; Zhurova, Elizabeth; Pinkerton, A. Alan
Journal of publication	Journal of Applied Crystallography
Year of publication	2003
Journal volume	36
Journal issue	2
Pages of publication	280 - 285
a	9.3233 ± 0.0004 Å
b	5.4977 ± 0.0002 Å
c	9.0885 ± 0.0003 Å
α	90°
β	101.019 ± 0.001°
γ	90°
Cell volume	457.26 ± 0.03 Å³
Cell temperature	250 ± 1 K
Ambient diffraction temperature	250 ± 1 K
Number of distinct elements	4
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	0.0364
Residual factor for significantly intense reflections	0.0364
Weighted residual factors for all reflections	0.09
Weighted residual factors for significantly intense reflections	0.09
Goodness-of-fit parameter for all reflections	1.063
Goodness-of-fit parameter for significantly intense reflections	1.064
Diffraction radiation wavelength	0.56086 Å
Diffraction radiation type	AgKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
201980 (current)	2017-10-13	cif/ Marking COD entries in range 2/3 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2300007.cif 2300007.hkl
181326	2016-04-03	hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30.	2300007.cif 2300007.hkl
176809	2016-02-21	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2.	2300007.cif 2300007.hkl
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	2300007.cif 2300007.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2300007.cif 2300007.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.	2300007.cif 2300007.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2300007.cif 2300007.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2300007.cif 2300007.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).	2300007.cif 2300007.hkl
26025	2011-09-16	hkl/2/ Adding assigned Fobs files for the 1980-2010 IUCr data.	2300007.cif 2300007.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.	2300007.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.	2300007.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.	2300007.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.	2300007.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	2300007.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	2300007.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	2300007.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	2300007.cif