Crystallography Open Database

Information card for entry 7052135

Preview

Coordinates	7052135.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H56 N4 O2 S4
Calculated formula	C42 H56 N4 O2 S4
Title of publication	Sulfoniumcalixpyrrole: the decoration of a calix[4]pyrrole host with positive charges boosts affinity and selectivity of anion binding in DMSO solvent
Authors of publication	Martin Valik; Vladimir Král; Eberhardt Herdtweck; Franz P. Schmidtchen
Journal of publication	New Journal of Chemistry
Year of publication	2007
Journal volume	31
Journal issue	5
Pages of publication	703
a	16.0948 ± 0.0001 Å
b	26.2675 ± 0.0001 Å
c	19.298 ± 0.0001 Å
α	90°
β	90°
γ	90°
Cell volume	8158.62 ± 0.07 Å³
Cell temperature	173 ± 1 K
Ambient diffraction temperature	173 ± 1 K
Number of distinct elements	5
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0432
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0859
Weighted residual factors for all reflections included in the refinement	0.0908
Goodness-of-fit parameter for all reflections included in the refinement	1.016
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
180075 (current)	2016-03-26	cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/21.	7052135.cif
132410	2015-02-25	cod/ (robertas@burundukas) Replaced zero-length value of the tag '_chemical_name_systematic' with '?'. codsql 'select file, chemname from data \ where length(chemname) = 0' -NB \ \| perl -ne 'print $1."\n" if /\b(\d{7})\s$/' \ \| codid2file \ \| xargs perl -0777 -i -pe 's/\b_chemical_name_systematic \K \s? ( \n ; \s? \n ; \| '\'' \s '\'' \s*? ) (?=\n) /" " x8 . "?"/ixmse'	7052135.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 {}'	7052135.cif
120112	2014-07-12	Adding DOIs to range 7 structures.	7052135.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7052135.cif
5312	2011-01-03	cif/ Adding files, updated with the 'cif_fix_enum' program and the cif_core.dic dictionary. The enumerator values were fixed, mostly incorrect case, but also some values that had extra underscores, dashes or spaces. Unfortunately, 22 had non-ASCII characters with the 8-th bit set, and these got incorrectly interpreted as latin1 characters and converted to their UTF8 equivalents by Perl. To fix the structures, however, they need to be redeposited from the original files with the new CIFParser/cif_filter version.	7052135.cif
1188	2010-06-06	cif/{1,7}/ Adding CIFs from Miguel-Quiros-2010_05, New-J-Chem-2007, Org-Biomol-Chem-2007 and RSC-2007 data extraction directories.	7052135.cif