Crystallography Open Database

Information card for entry 7150394

Preview

Coordinates	7150394.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C58 H64 B2 F8 N4 O12
Calculated formula	C58 H64 B2 F8 N4 O12
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	12.3959 ± 0.0008 Å
b	19.1294 ± 0.0012 Å
c	12.9148 ± 0.0008 Å
α	90°
β	112.855 ± 0.001°
γ	90°
Cell volume	2822 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	7
Hermann-Mauguin space group symbol	P 1 n 1
Hall space group symbol	P -2yac
Residual factor for all reflections	0.1284
Residual factor for significantly intense reflections	0.095
Weighted residual factors for significantly intense reflections	0.2081
Weighted residual factors for all reflections included in the refinement	0.2236
Goodness-of-fit parameter for all reflections included in the refinement	1.117
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.	7150394.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"	7150394.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7150394.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7150394.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7150394.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	7150394.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.	7150394.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.	7150394.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/'	7150394.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7150394.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.	7150394.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)	7150394.cif