Crystallography Open Database

Information card for entry 4113745

Preview

Coordinates	4113745.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H58 Cl2 Cs2 O12
Calculated formula	C56 H50 Cl Cs2 O12
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	14.4144 ± 0.0011 Å
b	25.3537 ± 0.0019 Å
c	15.1924 ± 0.0012 Å
α	90°
β	107.715 ± 0.001°
γ	90°
Cell volume	5288.9 ± 0.7 Å³
Cell temperature	213 ± 2 K
Ambient diffraction temperature	213 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.1306
Residual factor for significantly intense reflections	0.0996
Weighted residual factors for significantly intense reflections	0.3185
Weighted residual factors for all reflections included in the refinement	0.3379
Goodness-of-fit parameter for all reflections included in the refinement	1.315
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.	4113745.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113745.cif
67017	2012-09-18	cif/ Adding structures of 4113745 via cif-deposit CGI script.	4113745.cif