Crystallography Open Database

Information card for entry 4318838

Preview

Coordinates	4318838.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(HOCH2)2-nBu4Clx, 7
Formula	C154 H133 O21
Calculated formula	C142.73 H190.04 O19.32
Title of publication	Synthesis and Characterization of Diametrically Substituted Tetra-O-n-butylcalix[4]arene Ligands and Their Chelated Complexes of Titanium, Molybdenum, and Palladium
Authors of publication	Daniel R. Evans; Mingsheng Huang; James C. Fettinger; Tracie L. Williams
Journal of publication	Inorganic Chemistry
Year of publication	2002
Journal volume	41
Pages of publication	5986 - 6000
a	16.61 ± 0.002 Å
b	20 ± 0.002 Å
c	20.664 ± 0.003 Å
α	68.048 ± 0.002°
β	86.329 ± 0.002°
γ	87.564 ± 0.002°
Cell volume	6352.5 ± 1.4 Å³
Cell temperature	113 ± 2 K
Ambient diffraction temperature	113 ± 2 K
Number of distinct elements	3
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1567
Residual factor for significantly intense reflections	0.1106
Weighted residual factors for significantly intense reflections	0.3141
Weighted residual factors for all reflections included in the refinement	0.3504
Goodness-of-fit parameter for all reflections included in the refinement	1.322
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
179268 (current)	2016-03-23	cif/4/31/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/31/88.	4318838.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4318838.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4318838.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' ) &	4318838.cif
15565	2011-03-16	../uploads/cif-deposit/cod/cif Adding structures of 4318838 via cif-deposit CGI script.	4318838.cif