Crystallography Open Database

Information card for entry 4075624

Preview

Coordinates	4075624.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C54 H70 B20 N2 P2 Ru2 Si2
Calculated formula	C54 H70 B20 N2 P2 Ru2 Si2
SMILES	[BH]1234[BH]567[BH]89%10[BH]%11%12%13[C]379[Si](C)(C)[c]37[cH]9[cH]%14[cH]%15[cH]3[Ru]79%14%15([C]34%11[BH]471[BH]125[BH]268[BH]5%10%12[BH]%1334[BH]7125)([N]#[N][Ru]12345([C]678[BH]9%10%11[BH]%12%13%14[BH]%15%16%17[BH]%186([C]%11%14%16[Si](C)(C)[c]61[cH]2[cH]3[cH]4[cH]56)[BH]12%17[BH]3%13%15[BH]4%10%12[BH]579[BH]8%181[BH]2345)[P](c1ccccc1)(c1ccccc1)c1ccccc1)[P](c1ccccc1)(c1ccccc1)c1ccccc1
Title of publication	Reaction Scope and Mechanism of Sterically Induced Ruthenium-Mediated Intramolecular Coupling ofo-Carboranyl with Cyclopentadienyl. Synthesis and Structure of Ruthenium Complexes Incorporating Doubly Linked Cyclopentadienyl−Carboranyl Ligands
Authors of publication	Sun, Yi; Chan, Hoi-Shan; Xie, Zuowei
Journal of publication	Organometallics
Year of publication	2006
Journal volume	25
Journal issue	17
Pages of publication	4188
a	14.7615 ± 0.0008 Å
b	14.7615 ± 0.0008 Å
c	31.863 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	6943 ± 0.8 Å³
Cell temperature	294 ± 2 K
Ambient diffraction temperature	294 ± 2 K
Number of distinct elements	7
Space group number	96
Hermann-Mauguin space group symbol	P 43 21 2
Hall space group symbol	P 4nw 2abw
Residual factor for all reflections	0.0663
Residual factor for significantly intense reflections	0.0463
Weighted residual factors for significantly intense reflections	0.1353
Weighted residual factors for all reflections included in the refinement	0.1534
Goodness-of-fit parameter for all reflections included in the refinement	1.134
Diffraction radiation wavelength	0.71073 Å
Diffraction radiation type	MoKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

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