Crystallography Open Database

Information card for entry 4029165

Preview

Coordinates	4029165.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C102 H118 N24 O34 S
Calculated formula	C102 H118 N24 O34 S
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	11.4144 ± 0.0006 Å
b	16.9099 ± 0.0011 Å
c	17.2091 ± 0.0011 Å
α	115.692 ± 0.007°
β	100.539 ± 0.005°
γ	98.828 ± 0.005°
Cell volume	2839.4 ± 0.4 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	0.1395
Residual factor for significantly intense reflections	0.0838
Weighted residual factors for significantly intense reflections	0.2758
Weighted residual factors for all reflections included in the refinement	0.3383
Goodness-of-fit parameter for all reflections included in the refinement	1.052
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.	4029165.cif
107833	2014-03-22	cif/ Adding structures of 4029164, 4029165, 4029166, 4029167, 4029168 via cif-deposit CGI script.	4029165.cif