Crystallography Open Database

Information card for entry 2224812

Preview

Coordinates	2224812.cif
Structure factors	2224812.hkl
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	methyl 4-chloro-3,5-dinitrobenzoate
Formula	C8 H5 Cl N2 O6
Calculated formula	C8 H5 Cl N2 O6
SMILES	Clc1c(N(=O)=O)cc(cc1N(=O)=O)C(=O)OC
Title of publication	Methyl 4-chloro-3,5-dinitrobenzoate
Authors of publication	Liu, Ya-Ling; Zou, Pei; Xie, Min-Hao; Wu, Hao; He, Yong-Jun
Journal of publication	Acta Crystallographica Section E
Year of publication	2010
Journal volume	66
Journal issue	1
Pages of publication	o62
a	4.8579 ± 0.001 Å
b	9.4438 ± 0.0019 Å
c	11.369 ± 0.002 Å
α	73.36 ± 0.03°
β	88.09 ± 0.03°
γ	87.47 ± 0.03°
Cell volume	499.13 ± 0.19 Å³
Cell temperature	93 ± 2 K
Ambient diffraction temperature	93 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0611
Residual factor for significantly intense reflections	0.0471
Weighted residual factors for significantly intense reflections	0.1311
Weighted residual factors for all reflections included in the refinement	0.1419
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
201978 (current)	2017-10-13	cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2224812.cif 2224812.hkl
181169	2016-04-03	hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/48.	2224812.cif 2224812.hkl
176789	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22.	2224812.cif 2224812.hkl
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2224812.cif 2224812.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.	2224812.cif 2224812.hkl
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2224812.cif 2224812.hkl
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2224812.cif 2224812.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).	2224812.cif 2224812.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.	2224812.cif 2224812.hkl
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.	2224812.cif 2224812.hkl
986	2010-02-13	Adding FOBS data for the most recent Acta Cryst. deposition.	2224812.cif 2224812.hkl
984	2010-02-13	cif/2/ Depositing new structures from Acta-Cryst-C-2010_01 and Acta-Cryst-E-2010_01.	2224812.cif