Crystallography Open Database

Information card for entry 4117955

Preview

Coordinates	4117955.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2b
Formula	C189 H216 Cr N36 O29 Zn4
Calculated formula	C189 H216 Cr N36 O29 Zn4
Title of publication	Urea-Functionalized M4L6 Cage Receptors: Anion-Templated Self-Assembly and Selective Guest Exchange in Aqueous Solutions
Authors of publication	Radu Custelcean; Peter V. Bonnesen; Nathan C. Duncan; Xiaohua Zhang; Lori A. Watson; Gary Van Berkel; Whitney B. Parson; Benjamin P. Hay
Journal of publication	Journal of the American Chemical Society
Year of publication	2012
Journal volume	134
Pages of publication	8525 - 8534
a	19.6631 ± 0.0012 Å
b	38.377 ± 0.002 Å
c	36.123 ± 0.002 Å
α	90°
β	100.995 ± 0.001°
γ	90°
Cell volume	26758 ± 3 Å³
Cell temperature	173 ± 2 K
Ambient diffraction temperature	173 ± 2 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.1491
Residual factor for significantly intense reflections	0.1067
Weighted residual factors for significantly intense reflections	0.3006
Weighted residual factors for all reflections included in the refinement	0.3247
Goodness-of-fit parameter for all reflections included in the refinement	1.068
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
178950 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/79.	4117955.cif
75098	2013-03-07	cif/ Adding structures of 4117955 via cif-deposit CGI script.	4117955.cif