Crystallography Open Database

Information card for entry 4029166

Preview

Coordinates	4029166.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C61 H79 N11 O19 S
Calculated formula	C61 H79 N11 O19 S
SMILES	S(=O)(=O)([O-])[O-].[NH+](CCOc1ccc(cc1)NC(=O)Nc1ccc(cc1)N(=O)=O)(CCOc1ccc(cc1)NC(=O)Nc1ccc(cc1)N(=O)=O)CCOc1ccc(cc1)NC(=O)Nc1ccc(cc1)N(=O)=O.[N+](CCCC)(CCCC)(CCCC)CCCC.O.O.O
Title of publication	A C3v-Symmetric Tripodal Urea Receptor for Anions and Ion Pairs: Formation of Dimeric Capsular Assemblies of the Receptor during Anion and Ion Pair Coordination.
Authors of publication	Basu, Arghya; Das, Gopal
Journal of publication	The Journal of organic chemistry
Year of publication	2014
Journal volume	79
Journal issue	6
Pages of publication	2647 - 2656
a	11.3397 ± 0.001 Å
b	18.6819 ± 0.0017 Å
c	18.769 ± 0.0016 Å
α	103.7 ± 0.003°
β	106.612 ± 0.003°
γ	98.493 ± 0.003°
Cell volume	3601.4 ± 0.6 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 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	0.1905
Residual factor for significantly intense reflections	0.088
Weighted residual factors for significantly intense reflections	0.2338
Weighted residual factors for all reflections included in the refinement	0.2755
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
178470 (current)	2016-03-21	cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/91.	4029166.cif
107833	2014-03-22	cif/ Adding structures of 4029164, 4029165, 4029166, 4029167, 4029168 via cif-deposit CGI script.	4029166.cif