Crystallography Open Database

Information card for entry 4108753

Preview

Coordinates	4108753.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C64 H92 B20 K2 O4 P2 Ru2
Calculated formula	C64 H92 B20 K2 O4 P2 Ru2
SMILES	[B]123[BH]456[C]78([CH]9%10[BH]%11%121[BH]135[BH]356[BH]647[BH]489[BH]736[BH]%10%114[BH]%12157)C(C)(C)[c]13[cH]4[cH]5[cH]6[RuH]2145([P](c1ccccc1)(c1ccccc1)c1ccccc1)[cH]36.[K]1[O](C)CC[O]1C
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	11.304 ± 0.0015 Å
b	12.7372 ± 0.0016 Å
c	14.1634 ± 0.0018 Å
α	77.41 ± 0.003°
β	68.633 ± 0.002°
γ	78.164 ± 0.003°
Cell volume	1835.6 ± 0.4 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 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	0.0646
Residual factor for significantly intense reflections	0.0414
Weighted residual factors for significantly intense reflections	0.0917
Weighted residual factors for all reflections included in the refinement	0.1058
Goodness-of-fit parameter for all reflections included in the refinement	1.01
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.	4108753.cif
120076	2014-07-11	Adding DOIs to range 4/10 structures.	4108753.cif
57121	2012-05-16	cif/ Adding structures of 4108753 via cif-deposit CGI script.	4108753.cif