Crystallography Open Database

Information card for entry 4108749

Preview

Coordinates	4108749.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C34 H43 B10 P Ru
Calculated formula	C34 H43 B10 P Ru
SMILES	[RuH2]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)[c]6(C([C]789%10[CH]%11%12%13[B]%14%1557[BH]578[BH]8%169[BH]9%10%11[BH]%10%11%16[BH]%1678[BH]7%155[BH]5%12%14[BH]%139%10[BH]%11%1675)(C)C)[cH]1[cH]2[cH]3[cH]46.c1ccccc1
Title of publication	Hydrogen-Mediated Metal-Carbon to Metal-Boron Bond Conversion in Metal-Carboranyl Complexes
Authors of publication	Dongmei Liu; Li Dang; Yi Sun; Hoi-Shan Chan; Zhenyang Lin; Zuowei Xie
Journal of publication	Journal of the American Chemical Society
Year of publication	2008
Journal volume	130
Pages of publication	16103 - 16110
a	9.2911 ± 0.0008 Å
b	26.196 ± 0.002 Å
c	14.6014 ± 0.0013 Å
α	90°
β	93.202 ± 0.002°
γ	90°
Cell volume	3548.3 ± 0.5 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/n 1
Hall space group symbol	-P 2yn
Residual factor for all reflections	0.0578
Residual factor for significantly intense reflections	0.0392
Weighted residual factors for significantly intense reflections	0.0918
Weighted residual factors for all reflections included in the refinement	0.1008
Goodness-of-fit parameter for all reflections included in the refinement	1.043
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
178833 (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 4/10/87.	4108749.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108749.cif
57117	2012-05-16	cif/ Adding structures of 4108749 via cif-deposit CGI script.	4108749.cif