Crystallography Open Database

Information card for entry 4115429

Preview

Coordinates	4115429.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C70 H65 Cl8 N35 O32 Zn4
Calculated formula	C30 H20 Cl3.2 N13.2 O14.32 Zn1.6
Title of publication	Fine-Tuning the Ring-Size of Metallacyclophanes: A Rational Approach to Molecular Pentagons
Authors of publication	Cristian Saul Campos-Fernández; Rodolphe Clérac; John M. Koomen; David H. Russell; Kim R. Dunbar
Journal of publication	Journal of the American Chemical Society
Year of publication	2001
Journal volume	123
Pages of publication	773 - 774
a	20.377 ± 0.004 Å
b	16.634 ± 0.003 Å
c	28.283 ± 0.006 Å
α	90°
β	102.3 ± 0.03°
γ	90°
Cell volume	9366 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	15
Hermann-Mauguin space group symbol	C 1 2/c 1
Hall space group symbol	-C 2yc
Residual factor for all reflections	0.1284
Residual factor for significantly intense reflections	0.0764
Weighted residual factors for significantly intense reflections	0.2218
Weighted residual factors for all reflections included in the refinement	0.261
Goodness-of-fit parameter for all reflections included in the refinement	1.024
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	Yes
Has F_obs	No

Version history

Revision	Date	Message	Files
178925 (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 4/11/54.	4115429.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115429.cif
68944	2012-11-27	cif/ Adding structures of 4115429 via cif-deposit CGI script.	4115429.cif