Crystallography Open Database

Information card for entry 2103827

Preview

Coordinates	2103827.cif
Original IUCr paper	HTML

Structure parameters

Common name	urotropin azelate
Formula	C15 H28 N4 O4
Calculated formula	C15 H28 N4 O4
Title of publication	Urotropin azelate: a rather unwilling co-crystal
Authors of publication	Bonin, Michel; Welberry, T. Richard; Hostettler, Marc; Gardon, Manuel; Birkedal, Henrik; Chapuis, Gervais; Möckli, Pedro; Ogle, Craig A.; Schenk, Kurt J.
Journal of publication	Acta Crystallographica Section B
Year of publication	2003
Journal volume	59
Journal issue	1
Pages of publication	72 - 86
a	9.4157 ± 0.0019 Å
b	26.124 ± 0.005 Å
c	7.2034 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	1771.9 ± 0.6 Å³
Cell temperature	286 ± 1 K
Ambient diffraction temperature	286 ± 1 K
Number of distinct elements	4
Space group number	63
Hermann-Mauguin space group symbol	B m m b
Hall space group symbol	-B 2b 2
Residual factor for all reflections	0.0674
Residual factor for significantly intense reflections	0.0407
Weighted residual factors for significantly intense reflections	0.1076
Weighted residual factors for all reflections included in the refinement	0.1263
Goodness-of-fit parameter for all reflections included in the refinement	0.912
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
176768 (current)	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.	2103827.cif
129439	2015-01-07	cod/ (robertas@burundukas) Correcting values of _exptl_crystal_density_meas and _exptl_crystal_density_method data items: codsql "select codid from validation where message like '%\\'_exptl_crystal_density_meas\\' value \"not measured\" is %'" -NB \ \| codid2file \ \| xargs perl -i -pe "s/_exptl_crystal_density_meas\\s+'not +measured'/_exptl_crystal_density_meas ?/i; \ s/_exptl_crystal_density_method\\s+('not +measured'\|\\?\|none)/_exptl_crystal_density_method ./i"	2103827.cif
91933	2013-12-28	cif/ (saulius@koala.ibt.lt) Adding DOIs that could be assigned unambiguously to the range 2x CIFs.	2103827.cif
32112	2012-02-03	cif/: committing an update of 45+ thous files, with information appended from the originals.	2103827.cif
26848	2011-09-28	cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree.	2103827.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).	2103827.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.	2103827.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.	2103827.cif
397	2008-06-20	Adding new CIF files deposited from Acta-Cryst-B-2001-2003/.	2103827.cif