Crystallography Open Database

Information card for entry 1555298

Preview

Coordinates	1555298.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C45 H53 N3 O P2 Ru
Calculated formula	C45 H53 N3 O P2 Ru
SMILES	c12cccc3[n]2[Ru](C#[O])([n]2c(cc(C)n32)C)([P](C1)(C(C)(C)C)C(C)(C)C)[P](c1ccccc1)(c1ccccc1)c1ccccc1.c1ccccc1C
Title of publication	Ammonia borane and hydrazine bis(borane) dehydrogenation mediated by an unsymmetrical (PNN) ruthenium pincer hydride: metal‒ligand cooperation for hydrogen production
Authors of publication	Luconi, Lapo; Demirci, Umit B.; Peruzzini, Maurizio; Giambastiani, Giuliano; Rossin, Andrea
Journal of publication	Sustainable Energy & Fuels
Year of publication	2019
Journal volume	3
Journal issue	10
Pages of publication	2583
a	10.512 ± 0.005 Å
b	12.577 ± 0.006 Å
c	16.003 ± 0.006 Å
α	90°
β	108.396 ± 0.005°
γ	90°
Cell volume	2007.6 ± 1.5 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	6
Space group number	4
Hermann-Mauguin space group symbol	P 1 21 1
Hall space group symbol	P 2yb
Residual factor for all reflections	0.0715
Residual factor for significantly intense reflections	0.0586
Weighted residual factors for significantly intense reflections	0.1488
Weighted residual factors for all reflections included in the refinement	0.1681
Goodness-of-fit parameter for all reflections included in the refinement	1.043
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.5418 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
238444 (current)	2019-11-24	cif/ Adding structures of 1555297, 1555298, 1555299 via cif-deposit CGI script.	1555298.cif