Crystallography Open Database

Information card for entry 4086132

Preview

Coordinates	4086132.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C39 H36 N2 O5 Ru2
Calculated formula	C39 H36 N2 O5 Ru2
SMILES	C(#[O])[Ru]12345(C#[O])[c]6([c]4([c]3([c]2([c]16c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)O[Ru]15(C#[O])(C#[O])[N](CC[N]1(C)C)(C)C
Title of publication	Nitrogen-Based Ligands Accelerate Ammonia Borane Dehydrogenation with the Shvo Catalyst
Authors of publication	Zhang, Xingyue; Lu, Zhiyao; Foellmer, Lena K.; Williams, Travis J.
Journal of publication	Organometallics
Year of publication	2015
Journal volume	34
Journal issue	15
Pages of publication	3732
a	9.3629 ± 0.0017 Å
b	17.807 ± 0.003 Å
c	20.791 ± 0.003 Å
α	90°
β	90°
γ	90°
Cell volume	3466.4 ± 1 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	5
Space group number	19
Hermann-Mauguin space group symbol	P 21 21 21
Hall space group symbol	P 2ac 2ab
Residual factor for all reflections	0.0473
Residual factor for significantly intense reflections	0.033
Weighted residual factors for significantly intense reflections	0.0666
Weighted residual factors for all reflections included in the refinement	0.0711
Goodness-of-fit parameter for all reflections included in the refinement	1.026
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
154733 (current)	2015-09-06	cif/ Updating files of 4086132, 4086133 Original log message: Adding full bibliography for 4086132--4086133.cif.	4086132.cif
152623	2015-07-30	cif/ Adding structures of 4086132 via cif-deposit CGI script.	4086132.cif