Crystallography Open Database

Information card for entry 4029168

Preview

Coordinates	4029168.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46 H42 N10 O15
Calculated formula	C46 H42 N10 O15
SMILES	C(COc1ccc(cc1)NC(=O)Nc1ccc(N(=O)=O)cc1)N(CCOc1ccc(cc1)NC(=O)Nc1ccc(N(=O)=O)cc1)CCOc1ccc(cc1)NC(=O)Nc1ccc(N(=O)=O)cc1.O=C([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	18.3034 ± 0.0014 Å
b	18.3034 ± 0.0014 Å
c	40.426 ± 0.008 Å
α	90°
β	90°
γ	120°
Cell volume	11729 ± 3 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	4
Space group number	148
Hermann-Mauguin space group symbol	R -3 :H
Hall space group symbol	-R 3
Residual factor for all reflections	0.1723
Residual factor for significantly intense reflections	0.0981
Weighted residual factors for significantly intense reflections	0.26
Weighted residual factors for all reflections included in the refinement	0.2882
Goodness-of-fit parameter for all reflections included in the refinement	0.995
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4029168.cif
107833	2014-03-22	cif/ Adding structures of 4029164, 4029165, 4029166, 4029167, 4029168 via cif-deposit CGI script.	4029168.cif