Crystallography Open Database

Information card for entry 7224063

Preview

Coordinates	7224063.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C29 H29 K4 N Na2 O24 S8
Calculated formula	C29 H28.692 K4 N Na2 O24 S8
SMILES	c1([O-])c(cc(S(=O)(=O)[O-])cc1Sc2c(O)c(cc(S(=O)(=O)[O-])c2)Sc1c2[O-])Sc3c(O)c(Sc2cc(c1)S(=O)(=O)[O-])cc(S(=O)(=O)[O-])c3.[Na+].O.[Na+].[K+].O.[K+].[K+].[K+].O.O.O=n1ccccc1.O.O.O
Title of publication	Self-induced organic guest packed in three dimensional architecture based on hetero-alkali metallic sulfonatothiacalix[4]arene
Authors of publication	Kunda, Uma Maheswara Rao; Yamada, Manabu; Katagiri, Hiroshi; Hamada, Fumio
Journal of publication	RSC Adv.
Year of publication	2016
a	11.722 ± 0.002 Å
b	14.44 ± 0.003 Å
c	26.137 ± 0.005 Å
α	90°
β	93.644 ± 0.002°
γ	90°
Cell volume	4415.2 ± 1.5 Å³
Cell temperature	93 K
Ambient diffraction temperature	93 K
Number of distinct elements	7
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0509
Residual factor for significantly intense reflections	0.0444
Weighted residual factors for significantly intense reflections	0.092
Weighted residual factors for all reflections included in the refinement	0.0955
Goodness-of-fit parameter for all reflections included in the refinement	1.123
Diffraction radiation wavelength	0.71075 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
175316 (current)	2016-01-30	cif/ Adding structures of 7224063 via cif-deposit CGI script.	7224063.cif