Crystallography Open Database

Information card for entry 2100875

Preview

Coordinates	2100875.cif
Original IUCr paper	HTML

Structure parameters

Formula	C14 H14 N2 O2
Calculated formula	C14 H14 N2 O2
SMILES	NC(=O)c1ccccc1.O/N=C/c1ccccc1
Title of publication	Hydrogen-bonded complex formation of oximes with carboxylic acids and with amides. (<i>E</i>)-Acetophenone oxime–benzoic acid (1/1) and (<i>E</i>)-benzaldehyde oxime–benzamide (1/1)
Authors of publication	Maurin, J. K.; Winnicka-Maurin, M.; Paul, I. C.; Curtin, D. Y.
Journal of publication	Acta Crystallographica Section B
Year of publication	1993
Journal volume	49
Journal issue	1
Pages of publication	90 - 96
a	5.283 ± 0.002 Å
b	10.478 ± 0.005 Å
c	22.893 ± 0.007 Å
α	90°
β	99.73 ± 0.06°
γ	90°
Cell volume	1249 ± 0.9 Å³
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	Mo
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
278324 (current)	2022-10-03	cod/ Added an explicit space group symmetry operation list based on the provided space group symbols and updated space group information using the 'cif_filter' program.	2100875.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.	2100875.cif
130149	2015-01-27	cod/ (saulius@kolibris) Deriving Hall space group symbols for 12003 CIFs using the 'cif_filter --estimate-spacegroup' command.	2100875.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2100875.cif
89254	2013-10-14	cif/2/10/08/ (saulius@koala.ibt.lt) Fixing atom types in 2100875.cif: Adding _atom_site_type_symbol to prevent confusion between hydrohens and Holmium, and to prevent misinterpretation of hydrogen atoms as 'Hn'. The correction was checked by comparison of calculated and author-declared summary formulae, which now match.	2100875.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2100875.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2100875.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).	2100875.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.	2100875.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.	2100875.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.	2100875.cif
340	2008-04-05	Fixing CIF files headers in the CIF files from the Acta-Cryst-B/ retrospecive deposition.	2100875.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.	2100875.cif