Crystallography Open Database

Information card for entry 7113022

Preview

Coordinates	7113022.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C26 H56 N6 O16 S3
Calculated formula	C26 H56 N6 O16 S3
SMILES	[NH+]1(CC[NH2+]Cc2ccc(cc2)C[NH2+]CC[NH+](CC[NH2+]Cc2ccc(cc2)C[NH2+]CC1)C)C.S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].S(=O)(=O)([O-])[O-].O.O.O.O
Title of publication	Encapsulation and selective recognition of sulfate anion in an azamacrocycle in water.
Authors of publication	Mendy, John S.; Pilate, Marcy L.; Horne, Toyketa; Day, Victor W.; Hossain, Md Alamgir
Journal of publication	Chemical communications (Cambridge, England)
Year of publication	2010
Journal volume	46
Journal issue	33
Pages of publication	6084 - 6086
a	12.283 ± 0.002 Å
b	12.289 ± 0.002 Å
c	13.315 ± 0.003 Å
α	105.301 ± 0.003°
β	99.994 ± 0.003°
γ	103.542 ± 0.003°
Cell volume	1824.4 ± 0.6 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0462
Residual factor for significantly intense reflections	0.0425
Weighted residual factors for significantly intense reflections	0.11
Weighted residual factors for all reflections included in the refinement	0.113
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
180244 (current)	2016-03-26	cif/7/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/11/30.	7113022.cif
112210	2014-04-30	cif/ Adding structures of 7113022 via cif-deposit CGI script.	7113022.cif