Crystallography Open Database

Information card for entry 4115428

Preview

Coordinates	4115428.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C72 H68 B8 F32 N36 Zn4
Calculated formula	C73 H68 B8 F32 N35 Zn4
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	13.924 ± 0.005 Å
b	17.071 ± 0.005 Å
c	21.94 ± 0.005 Å
α	94.458 ± 0.005°
β	92.51 ± 0.005°
γ	97.79 ± 0.005°
Cell volume	5144 ± 3 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.1335
Residual factor for significantly intense reflections	0.0695
Weighted residual factors for significantly intense reflections	0.2017
Weighted residual factors for all reflections included in the refinement	0.2614
Goodness-of-fit parameter for all reflections included in the refinement	1.035
Diffraction radiation wavelength	0.71069 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.	4115428.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115428.cif
68943	2012-11-27	cif/ Adding structures of 4115428 via cif-deposit CGI script.	4115428.cif