Crystallography Open Database

Information card for entry 4113741

Preview

Coordinates	4113741.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C52 H54 Cl3 Li O9
Calculated formula	C52 H54 Cl3 Li O9
SMILES	ClC(Cl)Cl.[Li](Oc1c2cccc1Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)Cc1c(O)c(ccc1)C2)([O]=C(C)C)([O]=C(C)C)[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	12.0435 ± 0.0008 Å
b	18.8487 ± 0.0012 Å
c	22.2687 ± 0.0014 Å
α	90°
β	104.437 ± 0.001°
γ	90°
Cell volume	4895.5 ± 0.5 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	0.1441
Residual factor for significantly intense reflections	0.081
Weighted residual factors for significantly intense reflections	0.2017
Weighted residual factors for all reflections included in the refinement	0.2339
Goodness-of-fit parameter for all reflections included in the refinement	0.993
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.	4113741.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4113741.cif
67013	2012-09-18	cif/ Adding structures of 4113741 via cif-deposit CGI script.	4113741.cif