Crystallography Open Database

Information card for entry 4112060

4112059 << 4112060 >> 4112061

Preview

Coordinates	4112060.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	(CB8)2(ADMHM)2(I,Cl)4*34H2O
Chemical name	(CB8)2(ADMHM)2(I,Cl)4*34H2O
Formula	C128 H231.26 Cl0.67 I3.33 N68 O66.3
Calculated formula	C128 H160 Cl0.668 I3.332 N68 O66.631
Title of publication	The Cucurbit[n]uril Family: Prime Components for Self-Sorting Systems
Authors of publication	Simin Liu; Christian Ruspic; Pritam Mukhopadhyay; Sriparna Chakrabarti; Peter Y. Zavalij; Lyle Isaacs
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	15959 - 15967
a	25.478 ± 0.003 Å
b	25.873 ± 0.003 Å
c	26.538 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	17494 ± 4 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	6
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.1367
Residual factor for significantly intense reflections	0.0862
Weighted residual factors for significantly intense reflections	0.1937
Weighted residual factors for all reflections included in the refinement	0.2111
Goodness-of-fit parameter for all reflections included in the refinement	1.001
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
178891 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/20.	4112060.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4112060.cif
63680	2012-08-06	cif/ Adding structures of 4112060 via cif-deposit CGI script.	4112060.cif