Crystallography Open Database

Information card for entry 4113737

Preview

Coordinates	4113737.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C65 H64 Na2 O11
Calculated formula	C65 H64 Na2 O11
SMILES	[Na]123(Oc4c5cccc4Cc4cccc(c4[OH]1)Cc1cccc(c1O)Cc1cccc(c1[OH][Na]1([O]2=C(C)C)(Oc2c4cccc2Cc2cccc(c2[OH]1)Cc1cccc(c1O)Cc1cccc(c1[OH]3)C4)[O]=C(C)C)C5)[O]=C(C)C
Title of publication	Synthesis, Structures, and Conformational Characteristics of Calixarene Monoanions and Dianions
Authors of publication	Tracy A. Hanna; Lihua Liu; Alfredo M. Angeles-Boza; Xiaodi Kou; C. David Gutsche; Krzysztof Ejsmont; William H. Watson; Lev N. Zakharov; Christopher D. Incarvito; Arnold L. Rheingold
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	6228 - 6238
a	29.155 ± 0.004 Å
b	37.198 ± 0.004 Å
c	10.5835 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	11478 ± 3 Å³
Cell temperature	273 ± 2 K
Ambient diffraction temperature	273 ± 2 K
Number of distinct elements	4
Space group number	43
Hermann-Mauguin space group symbol	F d d 2
Hall space group symbol	F 2 -2d
Residual factor for all reflections	0.1331
Residual factor for significantly intense reflections	0.1016
Weighted residual factors for significantly intense reflections	0.2087
Weighted residual factors for all reflections included in the refinement	0.2236
Goodness-of-fit parameter for all reflections included in the refinement	1.203
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
178908 (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 4/11/37.	4113737.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113737.cif
67009	2012-09-18	cif/ Adding structures of 4113737 via cif-deposit CGI script.	4113737.cif