Crystallography Open Database

Information card for entry 4511615

Preview

Coordinates	4511615.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C21 H29 N2 O3 P Ru
Calculated formula	C21 H29 N2 O3 P Ru
SMILES	[RuH]12([P](Cc3[n]2c(c2[n]1cccc2)ccc3)(C(C)(C)C)C(C)(C)C)(C#[O])OC=O
Title of publication	Reusable Homogeneous Catalytic System for Hydrogen Production from Methanol and Water
Authors of publication	Hu, Peng; Diskin-Posner, Yael; Ben-David, Yehoshoa; Milstein, David
Journal of publication	ACS Catalysis
Year of publication	2014
Journal volume	4
Journal issue	8
Pages of publication	2649
a	8.6291 ± 0.0004 Å
b	15.0143 ± 0.0006 Å
c	16.9802 ± 0.0007 Å
α	88.131 ± 0.002°
β	88.041 ± 0.002°
γ	86.19 ± 0.002°
Cell volume	2192.79 ± 0.16 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	2
Hermann-Mauguin space group symbol	P -1
Hall space group symbol	-P 1
Residual factor for all reflections	0.0738
Residual factor for significantly intense reflections	0.041
Weighted residual factors for significantly intense reflections	0.079
Weighted residual factors for all reflections included in the refinement	0.0906
Goodness-of-fit parameter for all reflections included in the refinement	1.021
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
176432 (current)	2016-02-14	cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries.	4511615.cif
121130	2014-08-05	cif/ Updating files of 4511615 Original log message: Adding full bibliography for 4511615.cif.	4511615.cif
120079	2014-07-12	cif/ Adding structures of 4511615 via cif-deposit CGI script.	4511615.cif