Crystallography Open Database

Information card for entry 4509846

Preview

Coordinates	4509846.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C42 H32 O8 P2 Ru2
Calculated formula	C42 H32 O8 P2 Ru2
SMILES	[Ru]12([Ru]([P](c3ccccc3)(c3ccccc3)c3ccccc3)([O]=CO1)(OC=[O]2)(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
Title of publication	Formic Acid As a Hydrogen Storage Medium: Ruthenium-Catalyzed Generation of Hydrogen from Formic Acid in Emulsions
Authors of publication	Czaun, Miklos; Goeppert, Alain; Kothandaraman, Jotheeswari; May, Robert B.; Haiges, Ralf; Prakash, G. K. Surya; Olah, George A.
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	1
Pages of publication	311
a	13.2898 ± 0.0008 Å
b	19.8988 ± 0.0012 Å
c	14.5203 ± 0.0008 Å
α	90°
β	94.197 ± 0.001°
γ	90°
Cell volume	3829.6 ± 0.4 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	0.0339
Residual factor for significantly intense reflections	0.0236
Weighted residual factors for significantly intense reflections	0.0497
Weighted residual factors for all reflections included in the refinement	0.0534
Goodness-of-fit parameter for all reflections included in the refinement	1.029
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
179634 (current)	2016-03-24	cif/4/50/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/50/98.	4509846.cif
104068	2014-03-10	cif/ Adding structures of 4509842, 4509843, 4509844, 4509845, 4509846 via cif-deposit CGI script.	4509846.cif