Crystallography Open Database

Information card for entry 4109175

Preview

Coordinates	4109175.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C46.5 H55 B10 Cl N P2 Rh
Calculated formula	C46.5 H55 B10 Cl N P2 Rh
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	10.056 ± 0.005 Å
b	14.692 ± 0.007 Å
c	17.296 ± 0.013 Å
α	113.67 ± 0.04°
β	100.35 ± 0.04°
γ	98.26 ± 0.03°
Cell volume	2235 ± 2 Å³
Cell temperature	110 ± 2 K
Ambient diffraction temperature	110 ± 2 K
Number of distinct elements	7
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0601
Residual factor for significantly intense reflections	0.0439
Weighted residual factors for significantly intense reflections	0.1156
Weighted residual factors for all reflections included in the refinement	0.1199
Goodness-of-fit parameter for all reflections included in the refinement	0.998
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
176467 (current)	2016-02-16	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 4.	4109175.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4109175.cif
57930	2012-05-23	cif/ Adding structures of 4109175 via cif-deposit CGI script.	4109175.cif