Crystallography Open Database

Information card for entry 4117954

Preview

Coordinates	4117954.cif
Original paper (by DOI)	HTML

Structure parameters

Common name	2a
Formula	C192 H216 N39 O76 S Zn4
Calculated formula	C192 H216 N39 O76 S Zn4
SMILES	[Zn]12345[n]6ccc(cc6c6[n]1cc(cc6)CNC(=O)NCc1ccc6[n]([Zn]789([n]%10ccc(cc6%10)C(C)(C)C)[n]6ccc(cc6c6[n]7cc(cc6)CNC(=O)NCc6ccc7[n]([Zn]%10%11([n]%12ccc(cc7%12)C(C)(C)C)([n]7ccc(cc7c7[n]%10cc(cc7)CNC(=O)NCc7ccc%10[n]([Zn]%12%13([n]%14c(c%15[n]%12ccc(c%15)C(C)(C)C)ccc(c%14)CNC(=O)NCc%12ccc([n]9c%12)c9[n]8ccc(c9)C(C)(C)C)([n]8c(c9[n]%13ccc(c9)C(C)(C)C)ccc(c8)CNC(=O)NCc8ccc([n]3c8)c3[n]2ccc(c3)C(C)(C)C)[n]2ccc(cc%102)C(C)(C)C)c7)C(C)(C)C)[n]2ccc(cc2c2[n]%11cc(cc2)CNC(=O)NCc2ccc([n]5c2)c2[n]4ccc(c2)C(C)(C)C)C(C)(C)C)c6)C(C)(C)C)c1)C(C)(C)C.S(=O)(=O)([O-])[O-].O=N(=O)[O-].OC.OC.N(=O)(=O)[O-].OC.N(=O)(=O)[O-].OC.OC.OC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
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	19.6077 ± 0.001 Å
b	38.301 ± 0.002 Å
c	35.8262 ± 0.0019 Å
α	90°
β	99.45 ± 0.001°
γ	90°
Cell volume	26540 ± 2 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	0.1486
Residual factor for significantly intense reflections	0.1086
Weighted residual factors for significantly intense reflections	0.3066
Weighted residual factors for all reflections included in the refinement	0.3335
Goodness-of-fit parameter for all reflections included in the refinement	1.141
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.	4117954.cif
75097	2013-03-07	cif/ Adding structures of 4117954 via cif-deposit CGI script.	4117954.cif