Crystallography Open Database

Information card for entry 4109174

Preview

Coordinates	4109174.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C18 H34 B10 P2 Pt
Calculated formula	C18 H34 B10 P2 Pt
SMILES	[Pt]1234([P](C)(C)c5ccccc5)([P](C)(C)c5ccccc5)[CH]56[BH]71[CH]18[BH]9%107[BH]7%116[BH]625[BH]253[BH]376[BH]69%11[BH]78%10[BH]412[BH]5367
Title of publication	The Conformations of 13-Vertex ML~2~C~2~B~10~ Metallacarboranes: Experimental and Computational Studies
Authors of publication	Kelly J. Dalby; David Ellis; Stefan Erhardt; Ruaraidh D. McIntosh; Stuart A. Macgregor; Karen Rae; Georgina M. Rosair; Volker Settels; Alan J. Welch; Bruce E. Hodson; Thomas D. McGrath; F. Gordon A. Stone
Journal of publication	Journal of the American Chemical Society
Year of publication	2007
Journal volume	129
Pages of publication	3302 - 3314
a	13.6694 ± 0.0009 Å
b	10.5522 ± 0.0007 Å
c	17.3895 ± 0.0012 Å
α	90°
β	100.028 ± 0.003°
γ	90°
Cell volume	2470 ± 0.3 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0182
Residual factor for significantly intense reflections	0.0156
Weighted residual factors for significantly intense reflections	0.039
Weighted residual factors for all reflections included in the refinement	0.0397
Goodness-of-fit parameter for all reflections included in the refinement	1.148
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
178837 (current)	2016-03-21	cif/4/10/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/10/91.	4109174.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109174.cif
57929	2012-05-23	cif/ Adding structures of 4109174 via cif-deposit CGI script.	4109174.cif