Crystallography Open Database

Information card for entry 4114559

Preview

Coordinates	4114559.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C24 H42 B2 O Ru2
Calculated formula	C24 H42 B2 O Ru2
SMILES	[Ru]1234567([c]8([c]2([c]4([c]5([c]68C)C)C)C)C)[H][BH]2[H]1[Ru]145689([H]3[BH]([H]7)[C]5(=[C]24C)OC)[c]2([c]6([c]1([c]8([c]92C)C)C)C)C
Title of publication	Ruthenacarboranes from the Reaction of nido-1,2-(CpRuH)2B3H7with HC\τbCCO2Me, Cp = η5-C5Me5. Hydrometalation, Alkyne Incorporation, and Functional Group Modification via Cooperative Metal-Boron Interactions within a Metallaborane Cluster Framework
Authors of publication	Hong Yan; Alicia M. Beatty; Thomas P. Fehlner
Journal of publication	Journal of the American Chemical Society
Year of publication	2003
Journal volume	125
Pages of publication	16367 - 16382
a	8.3722 ± 0.0004 Å
b	19.8606 ± 0.0008 Å
c	15.1043 ± 0.0006 Å
α	90°
β	95.638 ± 0.001°
γ	90°
Cell volume	2499.35 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 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	0.0278
Residual factor for significantly intense reflections	0.0269
Weighted residual factors for significantly intense reflections	0.0644
Weighted residual factors for all reflections included in the refinement	0.0649
Goodness-of-fit parameter for all reflections included in the refinement	1.162
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
178916 (current)	2016-03-22	cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/45.	4114559.cif
120077	2014-07-12	Adding DOIs to range 4/11 structures.	4114559.cif
67887	2012-10-05	cif/ Adding structures of 4114559 via cif-deposit CGI script.	4114559.cif