Crystallography Open Database

Information card for entry 7101099

Preview

Coordinates	7101099.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	C-methyl-calix(4)resorcinare, water, 2-ethylhexanol complex
Formula	C264 H358 O59
Calculated formula	C240 H294 O56
Title of publication	An achiral form of the hexameric resorcin[4]arene capsule sustained by hydrogen bonding with alcohols
Authors of publication	K.T. Holman; Onome Ugono
Journal of publication	Chemical Communications
Year of publication	2006
a	34.976 ± 0.003 Å
b	34.976 ± 0.003 Å
c	18.246 ± 0.003 Å
α	90°
β	90°
γ	120°
Cell volume	19330 ± 4 Å³
Cell temperature	188 ± 2 K
Ambient diffraction temperature	188 ± 2 K
Number of distinct elements	3
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
180112 (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 7/10/10.	7101099.cif
120677	2014-07-23	cod/ (saulius@koala.ibt.lt) Adding 4906 DOIs identified by CodBot.	7101099.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7101099.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' ) &	7101099.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.	7101099.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.	7101099.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/'	7101099.cif
14	2008-01-14	Appending a header with SVN keywords, COD URL and copying policy to all COD CIF files.	7101099.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.	7101099.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)	7101099.cif