Crystallography Open Database

Information card for entry 7203934

7203933 << 7203934 >> 7203935

Preview

Coordinates	7203934.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H90 O15
Calculated formula	C90 H83 O15
Title of publication	Pentaalkyl ester derivatives of p-benzylcalix[5]arene and p-tert-octylcalix[5]arene: synthesis, crystal structure and metal ion complexation
Authors of publication	Arnaud-Neu, Françoise; Asfari, Zouhair; Souley, Bahari; Vicens, Jacques; Thuéry, Pierre; Nierlich, Martine
Journal of publication	Journal of the Chemical Society, Perkin Transactions 2
Year of publication	2000
Journal issue	3
Pages of publication	495
a	38.065 ± 0.002 Å
b	15.1021 ± 0.0004 Å
c	26.5383 ± 0.0012 Å
α	90°
β	100.147 ± 0.001°
γ	90°
Cell volume	15017.2 ± 1.1 Å³
Cell temperature	123 ± 2 K
Ambient diffraction temperature	123 ± 2 K
Number of distinct elements	3
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1485
Residual factor for significantly intense reflections	0.0876
Weighted residual factors for all reflections	0.2369
Weighted residual factors for significantly intense reflections	0.1751
Goodness-of-fit parameter for all reflections	1.153
Goodness-of-fit parameter for significantly intense reflections	1.166
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
180370 (current)	2016-03-26	cif/7/20/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/20/39.	7203934.cif
134621	2015-04-02	The 'cif_fix_values' script with an option '--fix-only-weighting-scheme' and 'cif_filter' script were run over CIF files which included an incorrect value of the data item '_refine_ls_weighting_scheme'. Read the log for more details. There were more than 18k CIF files with values to modify. Usually these incorrect values include comment with formulas, but values of this data item must be an enumerator. The script creates new data item '_refine_ls_weighting_details' to store these comments with formulas, and writes the enumerator 'calc' as a value of data item '_refine_ls_weighting_scheme'. There exists some exceptions in the script.	7203934.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"	7203934.cif
120443	2014-07-15	Adding 17924 DOIs guessed from source file names.	7203934.cif
35909	2012-02-26	cif/7/: reorganising range 7 into a prefix-directory tree.	7203934.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.	7203934.cif
3890	2010-12-07	cif/7/ Adding CIFs with data extracted from New-J-Chem-2004-2000/, Org-Biomol-Chem-2004-2000/ and RSC-2004-2000/.	7203934.cif