Crystallography Open Database

Information card for entry 7150398

Preview

Coordinates	7150398.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C28 H46 B2 F8 N2 O8
Calculated formula	C28 H46 B2 F8 N2 O8
Title of publication	A versatile template for the formation of [2]pseudorotaxanes. 1,2-Bis(pyridinium)ethane axles and 24-crown-8 ether wheels.
Authors of publication	Loeb, Stephen J.; Tiburcio, Jorge; Vella, Sarah J.; Wisner, James A.
Journal of publication	Organic & biomolecular chemistry
Year of publication	2006
Journal volume	4
Journal issue	4
Pages of publication	667 - 680
a	17.433 ± 0.005 Å
b	20.012 ± 0.005 Å
c	19.631 ± 0.005 Å
α	90°
β	93.572 ± 0.004°
γ	90°
Cell volume	6835 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1374
Residual factor for significantly intense reflections	0.0684
Weighted residual factors for significantly intense reflections	0.1509
Weighted residual factors for all reflections included in the refinement	0.1851
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180289 (current)	2016-03-26	cif/7/15/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/15/03.	7150398.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"	7150398.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150398.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150398.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7150398.cif
1649	2010-10-21	cif/7/ Redepositing the RSC-2006 data: ( set -x; pwd; \ for i in */outputs/numbers.lst; \ do ( \ cd $(dirname $(dirname $i)); \ awk '{if($3==1)print $NF,$2}' outputs/numbers.lst \ \| while read -a line; \ do \ N=${line[1]}; \ NEW=${line[0]}; \ D=$(echo $N \| awk '{print substr($0,0,1)}'); \ OLD=~/struct/cod/cif/$D/$N.cif; \ cif_filter $NEW \ --renumber \ --start-data $N \ --add-cif-header $OLD \ > $OLD; \ done ) \ done ) 2>&1 \ \| tee ~/struct/cod/cif/redeposit-2006-RSC.log	7150398.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.	7150398.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.	7150398.cif
19	2008-01-26	Changing all end-of-line codes from DOS style to UNIX style in all COD CIF files, for more convenient processing: In the cod/cif/ directory: ff \*.cif \| xargs perl -i -pe 's/\r\n/\n/'	7150398.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150398.cif
13	2008-01-13	Setting the svn:keywords property to "Author Date Revision URL Id" for all CIF files in the cod/cif directory.	7150398.cif
1	2007-11-30	Adding all .cif files from the COD, downloaded in a Cod.zip file on 2007.02.07 (and the same Cod.zip is downloadable today, on 2007.11.29)	7150398.cif