Crystallography Open Database

Information card for entry 4108752

Preview

Coordinates	4108752.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C33 H40 B10 N P Ru
Calculated formula	C33 H40 B10 N P Ru
SMILES	[Ru]12345([P](c6ccccc6)(c6ccccc6)c6ccccc6)([n]6ccccc6)[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
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	10.4337 ± 0.0012 Å
b	10.75 ± 0.0012 Å
c	15.0934 ± 0.0017 Å
α	97.231 ± 0.002°
β	90.234 ± 0.002°
γ	92.507 ± 0.002°
Cell volume	1677.8 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0365
Residual factor for significantly intense reflections	0.0296
Weighted residual factors for significantly intense reflections	0.0743
Weighted residual factors for all reflections included in the refinement	0.0791
Goodness-of-fit parameter for all reflections included in the refinement	1.05
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.	4108752.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108752.cif
57120	2012-05-16	cif/ Adding structures of 4108752 via cif-deposit CGI script.	4108752.cif