Crystallography Open Database

Information card for entry 1516417

Preview

Coordinates	1516417.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H78 I2 N26 O20
Calculated formula	C54 H62 I2 N26 O20
SMILES	[I-].[I-].O=C1N2C3(N4C(=O)N5C3(N1CN1C(=O)N3C6N(C(=O)N(C16)C5)CN1C(=O)N5C6(N(C(=O)N(C16C)C3)CN1C(=O)N3C6N(C(=O)N(C16)C5)CN1C(=O)N5C6(N(C(=O)N(C16C)C3)CN1C(=O)N(C3N(C(=O)N(C13)C5)C4)C2)C)C)C)C.[n+]1(ccc(c2cc[n+](C)cc2)cc1)C.O.O.O.O.O.O.O.O
Title of publication	Remarkable salt effect on stability of supramolecular complex between modified cucurbit[6]uril and methylviologen in aqueous media.
Authors of publication	Khan, Muhammad S. A.; Heger, Dominik; Necas, Marek; Sindelar, Vladimir
Journal of publication	The journal of physical chemistry. B
Year of publication	2009
Journal volume	113
Journal issue	32
Pages of publication	11054 - 11057
a	11.8818 ± 0.0002 Å
b	24.8098 ± 0.0004 Å
c	22.2737 ± 0.0004 Å
α	90°
β	92.249 ± 0.002°
γ	90°
Cell volume	6560.9 ± 0.19 Å³
Cell temperature	120 ± 2 K
Ambient diffraction temperature	120 ± 2 K
Number of distinct elements	5
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	0.068
Residual factor for significantly intense reflections	0.0373
Weighted residual factors for significantly intense reflections	0.0993
Weighted residual factors for all reflections included in the refinement	0.1117
Goodness-of-fit parameter for all reflections included in the refinement	0.968
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
176729 (current)	2016-02-18	cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1.	1516417.cif
114849	2014-05-29	cif/ Adding structures of 1516417, 1516418 via cif-deposit CGI script.	1516417.cif