Crystallography Open Database

Information card for entry 7100748

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Coordinates	7100748.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C41 H56 N6 O3 S
Calculated formula	C41 H56 N6 O3 S
Title of publication	Pyrrolylamidourea based anion receptors
Authors of publication	Evans, Louise S.; Gale, Philip A.; Light, Mark E.; Quesada, Roberto
Journal of publication	New Journal of Chemistry
Year of publication	2006
Journal volume	30
Journal issue	7
Pages of publication	1019
a	22.9059 ± 0.0019 Å
b	8.5806 ± 0.0007 Å
c	40.738 ± 0.003 Å
α	90°
β	93.308 ± 0.002°
γ	90°
Cell volume	7993.6 ± 1.1 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
Space group number	13
Hermann-Mauguin space group symbol	P 1 2/c 1
Hall space group symbol	-P 2yc
Residual factor for all reflections	0.1344
Residual factor for significantly intense reflections	0.0901
Weighted residual factors for significantly intense reflections	0.2368
Weighted residual factors for all reflections included in the refinement	0.2735
Goodness-of-fit parameter for all reflections included in the refinement	1.042
Diffraction radiation wavelength	0.6814 Å
Diffraction radiation type	synchrotron
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180109 (current)	2016-03-26	cif/7/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/10/07.	7100748.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7100748.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7100748.cif
1650	2010-10-21	cif/{1,7}/ Restoring CIF headers in the recently redeposited RSC-originating CIFs.	7100748.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	7100748.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.	7100748.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.	7100748.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/'	7100748.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7100748.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.	7100748.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)	7100748.cif