Crystallography Open Database

Information card for entry 4314048

Preview

Coordinates	4314048.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	K6(OBP)6(THF)6
Formula	C84 H126 K6 O12
Calculated formula	C84 H126 K6 O12
SMILES	[K]12([O]3([K]4([O]1(c1ccccc1C(C)(C)C)[K]1([O]5([K]([O]6([K]3([O]2(c2ccccc2C(C)(C)C)[K]56[O]2CCCC2)[O]2CCCC2)c2ccccc2C(C)(C)C)([O]41c1ccccc1C(C)(C)C)[O]1CCCC1)c1ccccc1C(C)(C)C)[O]1CCCC1)[O]1CCCC1)c1ccccc1C(C)(C)C)[O]1CCCC1
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	22.361 ± 0.006 Å
b	16.593 ± 0.004 Å
c	24.428 ± 0.006 Å
α	90°
β	90°
γ	90°
Cell volume	9064 ± 4 Å³
Cell temperature	168 ± 2 K
Ambient diffraction temperature	168 ± 2 K
Number of distinct elements	4
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	0.1275
Residual factor for significantly intense reflections	0.0851
Weighted residual factors for significantly intense reflections	0.2274
Weighted residual factors for all reflections included in the refinement	0.2634
Goodness-of-fit parameter for all reflections included in the refinement	1.053
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.	4314048.cif
120093	2014-07-12	Adding DOIs to range 4/31 structures.	4314048.cif
34330	2012-02-24	cif/4/ Reorganising CIF range 4 into a prefix tree.	4314048.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' ) &	4314048.cif
7120	2011-01-13	../uploads/cif-deposit/cod/cif Adding structures of 4314048 via cif-deposit CGI script.	4314048.cif