Crystallography Open Database

Information card for entry 4115427

Preview

Coordinates	4115427.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C84 H76 F60 N42 Ni5 Sb10
Calculated formula	C86 H70 Cl6.734 F59.388 N42 Ni5 Sb6.684
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	17.933 ± 0.004 Å
b	28.314 ± 0.006 Å
c	29.459 ± 0.006 Å
α	90°
β	104.82 ± 0.03°
γ	90°
Cell volume	14460 ± 6 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	0.152
Residual factor for significantly intense reflections	0.116
Weighted residual factors for significantly intense reflections	0.3645
Weighted residual factors for all reflections included in the refinement	0.4099
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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.	4115427.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4115427.cif
68942	2012-11-27	cif/ Adding structures of 4115427 via cif-deposit CGI script.	4115427.cif