Crystallography Open Database

Information card for entry 4508322

Preview

Coordinates	4508322.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H36 K2 O15
Calculated formula	C36 H36 K2 O15
SMILES	[K]123([OH2])[O](CC(=[O]1)O)c1c4Cc(ccc5)c6[O]7CC(=O)O[K]87[O](CC(=O)O8)c7c(cccc7Cc1ccc4)Cc1cccc(c1[O]2CC(=[O]3)O)Cc56.O.O
Title of publication	Formation of Calix[4]arene-Based Supramolecular Gels Triggered by K+and Rb+: Exemplification of a Structure‒Property Relationship
Authors of publication	Hwang, Doomi; Lee, Eunji; Jung, Jong Hwa; Lee, Shim Sung; Park, Ki-Min
Journal of publication	Crystal Growth & Design
Year of publication	2013
Journal volume	13
Journal issue	10
Pages of publication	4177
a	12.3744 ± 0.0003 Å
b	17.4418 ± 0.0005 Å
c	16.2582 ± 0.0005 Å
α	90°
β	94.469 ± 0.002°
γ	90°
Cell volume	3498.37 ± 0.17 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0617
Residual factor for significantly intense reflections	0.0491
Weighted residual factors for significantly intense reflections	0.1278
Weighted residual factors for all reflections included in the refinement	0.1351
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179619 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/83.	4508322.cif
89003	2013-10-09	cif/ Adding structures of 4508321, 4508322, 4508323 via cif-deposit CGI script.	4508322.cif