Crystallography Open Database

Information card for entry 4314046

Preview

Coordinates	4314046.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	K(OIP)4(THF)3
Formula	C48 H68 K4 O7
Calculated formula	C48 H68 K4 O7
SMILES	[K]12[O]3([K]4[O]1([K]1([O]2([K]3([O]41c1ccccc1C(C)C)([O]1CCCC1)[O]1CCCC1)c1ccccc1C(C)C)[O]1CCCC1)c1ccccc1C(C)C)c1ccccc1C(C)C
Title of publication	Structural Variations of Potassium Aryloxides
Authors of publication	Timothy J. Boyle; Nicholas L. Andrews; Mark A. Rodriguez; Charles Campana; Timothy Yiu
Journal of publication	Inorganic Chemistry
Year of publication	2003
Journal volume	42
Pages of publication	5357 - 5366
a	13.309 ± 0.004 Å
b	14.314 ± 0.004 Å
c	14.537 ± 0.004 Å
α	88.714 ± 0.005°
β	87.819 ± 0.005°
γ	64.566 ± 0.005°
Cell volume	2499.1 ± 1.2 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	4
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0904
Residual factor for significantly intense reflections	0.0486
Weighted residual factors for significantly intense reflections	0.1167
Weighted residual factors for all reflections included in the refinement	0.1323
Goodness-of-fit parameter for all reflections included in the refinement	0.917
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
179209 (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 4/31/40.	4314046.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314046.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314046.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' ) &	4314046.cif
7118	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4314046 via cif-deposit CGI script.	4314046.cif