Crystallography Open Database

Information card for entry 4312788

Preview

Coordinates	4312788.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C23 H33 Cl2 N11 O2
Calculated formula	C21 H25 Cl N11
SMILES	[Cl-].N1CC[NH+]=C1NCc1nc(ccn1)c1nc(ccc1)c1nc(ncc1)C[NH+]=C1NCCN1
Title of publication	2,6-Di(pyrimidin-4-yl)pyridine Ligands with Nitrogen-Containing Auxiliaries: The Formation of Functionalized Molecular Clefts upon Metal Coordination
Authors of publication	J. Frantz Folmer-Andersen; Hassan Aït-Haddou; Vincent M. Lynch; Eric V. Anslyn
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	8674 - 8681
a	10.4838 ± 0.0001 Å
b	10.9154 ± 0.0001 Å
c	12.7691 ± 0.0002 Å
α	72.033 ± 0.001°
β	76.096 ± 0.001°
γ	74.91 ± 0.001°
Cell volume	1321.52 ± 0.03 Å³
Cell temperature	153 ± 2 K
Ambient diffraction temperature	153 ± 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	0.0794
Residual factor for significantly intense reflections	0.0604
Weighted residual factors for significantly intense reflections	0.1417
Weighted residual factors for all reflections included in the refinement	0.1485
Goodness-of-fit parameter for all reflections included in the refinement	1.431
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
179166 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/27.	4312788.cif
130086	2015-01-23	cod/ (robertas@burundukas) The 'cif_fix_values' program was applied to CIFs that have generated the validation messages containing tag '_exptl_crystal_density_meas'. 16946 CIFs had a values that were perceived as 'not measured' and they were changed to '?'. The total of 17089 CIFs was changed. Those that were not corrected by 'cif_fix_values' were reformatted by the parser (e.g. a doi tag was moved to another place). The processing command was: mysql -u cod_reader -h www.crystallography.net cod -e \ 'select distinct codid from validation \ where message like \ "%tag%_exptl_crystal_density_meas'\''%"' -NB \ \| xargs -i sh -c 'cif_fix_values {} \ \| cif_filter --add-cif-header {} \ \| sponge {}'	4312788.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4312788.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4312788.cif
17004	2011-03-31	cif/ Commiting CIFs, that were updated with the 'cif_fix_values' script, using options '--fix-misspelled replacement_values.lst', '--fix-temperature' and '--fix-enums' with built-in table of enum values. The following cmd was used: > (set -x; find ? -name \*.cif \| sort \| xargs -i sh -c 'if !( > cif_fix_values --fix-misspelled ~/../inputs/replacament_values.lst {} \| > cif_filter --add-cif-header {} \| > sponge {} ) 2>&1 \| grep NOTE; then svn revert {}; > fi' ) &	4312788.cif
5851	2011-01-07	../uploads/cif-deposit/cod/cif Adding structures of 4312788 via cif-deposit CGI script.	4312788.cif