Crystallography Open Database

Information card for entry 2103057

Preview

Coordinates	2103057.cif
Original IUCr paper	HTML
External links	ChemSpider

Structure parameters

Chemical name	N-(4-trifluoromethylphenyl)pyrazinecarboxamide
Formula	C12 H8 F3 N3 O
Calculated formula	C12 H8 F3 N3 O
SMILES	n1c(cncc1)C(=O)Nc1ccc(C(F)(F)F)cc1
Title of publication	Patterns of hydrogen bonding in mono- and di-substituted <i>N</i>-arylpyrazinecarboxamides
Authors of publication	Wardell, Solange M. S. V.; de Souza, Marcus V. N.; Vasconcelos, Thatyana R. A.; Ferreira, Marcelle de L.; Wardell, James L.; Low, John N.; Glidewell, Christopher
Journal of publication	Acta Crystallographica Section B
Year of publication	2008
Journal volume	64
Journal issue	1
Pages of publication	84 - 100
a	5.8885 ± 0.0006 Å
b	7.5257 ± 0.0009 Å
c	13.2762 ± 0.0016 Å
α	78.349 ± 0.007°
β	86.46 ± 0.008°
γ	70.146 ± 0.008°
Cell volume	541.95 ± 0.11 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 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	0.0905
Residual factor for significantly intense reflections	0.0571
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1672
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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
201972 (current)	2017-10-13	cif/ Marking COD entries in range 2/10 that are known to be related to ChemSpider entries using the _cod_related_entry data loop.	2103057.cif
176768	2016-02-20	cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/10.	2103057.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103057.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103057.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103057.cif
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).	2103057.cif
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.	2103057.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.	2103057.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.	2103057.cif
341	2008-04-05	Adding title to the COD entries derived from the IUCr bm5049.cif file.	2103057.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2103057.cif
326	2008-04-03	Adding all Acta Cryst. B, C, and E missing retrospective CIF files up to 2008 February, generated from the files that were automatically downloaded from the IUCr site.	2103057.cif