Crystallography Open Database

Information card for entry 4089656

Preview

Coordinates	4089656.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C31 H46 O17 Ru3
Calculated formula	C31 H46 O17 Ru3
SMILES	[Ru]12([OH]3[Ru]4([O]=C(O2)C(C)(C)C)(OC(=[O][Ru]3(OC(=[O]1)C(C)(C)C)([O]=C(O4)C(C)(C)C)(C#[O])C#[O])C(C)(C)C)(C#[O])C#[O])(OC(=O)C(C)(C)C)(C#[O])C#[O]
Title of publication	[Ru4(CO)8(μ-OOCCH2CH3)4(THF)2] and [Ru3(μ3-OH)(CO)6(μ-OOCtBu)4(OOCtBu)]: Novel Multinuclear Ruthenium Carbonyl Carboxylates
Authors of publication	Zimmermann, Teresa K.; Ziriakus, Jennifer; Herdtweck, Eberhardt; Pöthig, Alexander; Kühn, Fritz E.
Journal of publication	Organometallics
Year of publication	2014
Journal volume	33
Journal issue	10
Pages of publication	2667
a	20.3039 ± 0.0006 Å
b	11.3972 ± 0.0003 Å
c	17.9031 ± 0.0005 Å
α	90°
β	100.533 ± 0.0011°
γ	90°
Cell volume	4073.1 ± 0.2 Å³
Cell temperature	123 ± 1 K
Ambient diffraction temperature	123 ± 1 K
Number of distinct elements	4
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0164
Residual factor for significantly intense reflections	0.0152
Weighted residual factors for significantly intense reflections	0.0368
Weighted residual factors for all reflections included in the refinement	0.0374
Goodness-of-fit parameter for all reflections included in the refinement	1.069
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
243715 (current)	2019-11-26	cif/ Adding structures of 4089655, 4089656 via cif-deposit CGI script.	4089656.cif