Crystallography Open Database

Information card for entry 4111617

Preview

Coordinates	4111617.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C60 H52 P4 Pt2
Calculated formula	C60 H52 P4 Pt2
SMILES	[Pt]1([P](C#CC#C[P]([Pt]([P](C#CC#C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C)(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C)C
Title of publication	Metal-Templated Diyne Cyclodimerization and Cyclotrimerization
Authors of publication	Maria Paz Martin-Redondo; Ludmila Scoles; Brian T. Sterenberg; Konstantin A. Udachin; Arthur J. Carty
Journal of publication	Journal of the American Chemical Society
Year of publication	2005
Journal volume	127
Pages of publication	5038 - 5039
a	18.2966 ± 0.0013 Å
b	15.3838 ± 0.0011 Å
c	19.0807 ± 0.0014 Å
α	90°
β	103.864 ± 0.001°
γ	90°
Cell volume	5214.2 ± 0.7 Å³
Cell temperature	125 ± 2 K
Ambient diffraction temperature	125 ± 2 K
Number of distinct elements	4
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	0.0712
Residual factor for significantly intense reflections	0.0353
Weighted residual factors for significantly intense reflections	0.0643
Weighted residual factors for all reflections included in the refinement	0.0716
Goodness-of-fit parameter for all reflections included in the refinement	0.904
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
178887 (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 4/11/16.	4111617.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4111617.cif
63218	2012-07-19	cif/ Adding structures of 4111617 via cif-deposit CGI script.	4111617.cif