Crystallography Open Database

Information card for entry 4108750

Preview

Coordinates	4108750.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C36 H44 B10 P2 Ru
Calculated formula	C36 H44 B10 P2 Ru
SMILES	[Ru]123456([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[c]1(C([C]789%10[CH]%11%12%13[B]%14%1567[BH]678[BH]8%169[BH]9%10%11[BH]%10%11%16[BH]%1678[BH]7%156[BH]6%12%14[BH]%139%10[BH]%11%1676)(C)C)[cH]2[cH]3[cH]4[cH]51
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	9.153 ± 0.0018 Å
b	17.736 ± 0.004 Å
c	11.175 ± 0.002 Å
α	90°
β	90.96 ± 0.03°
γ	90°
Cell volume	1813.9 ± 0.6 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	5
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0373
Residual factor for significantly intense reflections	0.031
Weighted residual factors for significantly intense reflections	0.0776
Weighted residual factors for all reflections included in the refinement	0.081
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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.	4108750.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108750.cif
57118	2012-05-16	cif/ Adding structures of 4108750 via cif-deposit CGI script.	4108750.cif