Crystallography Open Database

Information card for entry 4509845

Preview

Coordinates	4509845.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H32 O6 P2 Ru
Calculated formula	C39 H32 O6 P2 Ru
SMILES	c1(ccccc1)[P](c1ccccc1)(c1ccccc1)[Ru]1(OC(=O)O1)(C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)C#[O].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	19.0814 ± 0.0017 Å
b	10.8848 ± 0.0009 Å
c	15.6495 ± 0.0014 Å
α	90°
β	90°
γ	90°
Cell volume	3250.4 ± 0.5 Å³
Cell temperature	130 ± 2 K
Ambient diffraction temperature	130 ± 2 K
Number of distinct elements	5
Space group number	60
Hermann-Mauguin space group symbol	P b c n
Hall space group symbol	-P 2n 2ab
Residual factor for all reflections	0.0564
Residual factor for significantly intense reflections	0.0354
Weighted residual factors for significantly intense reflections	0.0694
Weighted residual factors for all reflections included in the refinement	0.073
Goodness-of-fit parameter for all reflections included in the refinement	1.009
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.	4509845.cif
104068	2014-03-10	cif/ Adding structures of 4509842, 4509843, 4509844, 4509845, 4509846 via cif-deposit CGI script.	4509845.cif