Crystallography Open Database

Information card for entry 2219768

2219767 << 2219768 >> 2219769

Preview

Coordinates	2219768.cif
Structure factors	2219768.hkl
Original IUCr paper	HTML

Structure parameters

Chemical name	5-Methyl-1-(3-nitrobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
Formula	C11 H12 N4 O5
Calculated formula	C11 H12 N4 O5
SMILES	C(=O)(c1c(C)n(Cc2cc(ccc2)N(=O)=O)nn1)O.O
Title of publication	5-Methyl-1-(3-nitrobenzyl)-1<i>H</i>-1,2,3-triazole-4-carboxylic acid monohydrate
Authors of publication	Xiao, Jie; Wang, Wen Xiang; Zhao, Hong
Journal of publication	Acta Crystallographica Section E
Year of publication	2008
Journal volume	64
Journal issue	11
Pages of publication	o2085
a	7.1649 ± 0.0014 Å
b	8.2064 ± 0.0016 Å
c	11.281 ± 0.002 Å
α	84.88 ± 0.03°
β	77.7 ± 0.02°
γ	89.38 ± 0.03°
Cell volume	645.5 ± 0.2 Å³
Cell temperature	293.15 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1063
Residual factor for significantly intense reflections	0.0639
Weighted residual factors for significantly intense reflections	0.1574
Weighted residual factors for all reflections included in the refinement	0.1811
Goodness-of-fit parameter for all reflections included in the refinement	1.025
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	Yes

Version history

Revision	Date	Message	Files
181117 (current)	2016-04-03	hkl/2/21/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21/97.	2219768.cif 2219768.hkl
176787	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/21.	2219768.cif 2219768.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2219768.cif 2219768.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.	2219768.cif 2219768.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2219768.cif 2219768.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2219768.cif 2219768.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).	2219768.cif 2219768.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.	2219768.cif 2219768.hkl
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.	2219768.cif 2219768.hkl
903	2009-11-23	cif/ Setting svn:keywords property on those CIFs that did not have them.	2219768.cif 2219768.hkl
697	2009-05-05	Adding 1667 more Fobs files, ones that have cell constans differenig not more than 0.1% from the cell constants in the coordinate file. The symmetry operators must also match in both files.	2219768.cif 2219768.hkl
605	2009-03-27	Adding CIFs from the Acta-Cryst-E-2008_09-12/ deposition.	2219768.cif