Crystallography Open Database

Information card for entry 4029167

Preview

Coordinates	4029167.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C90 H84 K2 N20 O51 P
Calculated formula	C90 H84 K2.02 N20 O51 P
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	17.3549 ± 0.0009 Å
b	17.3549 ± 0.0009 Å
c	22.6324 ± 0.0012 Å
α	90°
β	90°
γ	120°
Cell volume	5903.4 ± 0.5 Å³
Cell temperature	298 ± 2 K
Ambient diffraction temperature	298 ± 2 K
Number of distinct elements	6
Space group number	163
Hermann-Mauguin space group symbol	P -3 1 c
Hall space group symbol	-P 3 2c
Residual factor for all reflections	0.1706
Residual factor for significantly intense reflections	0.0966
Weighted residual factors for significantly intense reflections	0.274
Weighted residual factors for all reflections included in the refinement	0.3437
Goodness-of-fit parameter for all reflections included in the refinement	1.034
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.	4029167.cif
107833	2014-03-22	cif/ Adding structures of 4029164, 4029165, 4029166, 4029167, 4029168 via cif-deposit CGI script.	4029167.cif