Crystallography Open Database

Information card for entry 1555297

Preview

Coordinates	1555297.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C20 H35 B N3 O P Ru
Calculated formula	C20 H35 B N3 O P Ru
SMILES	C12=CCC=C3[N]42[BH2][H][RuH]4(C#[O])([n]2c(cc(C)n32)C)[P](C1)(C(C)(C)C)C(C)(C)C
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	14.9558 ± 0.0003 Å
b	15.4562 ± 0.0004 Å
c	19.3998 ± 0.0005 Å
α	90°
β	90°
γ	90°
Cell volume	4484.45 ± 0.19 Å³
Cell temperature	100 ± 2 K
Ambient diffraction temperature	100 ± 2 K
Number of distinct elements	7
Space group number	61
Hermann-Mauguin space group symbol	P b c a
Hall space group symbol	-P 2ac 2ab
Residual factor for all reflections	0.0372
Residual factor for significantly intense reflections	0.0265
Weighted residual factors for significantly intense reflections	0.0538
Weighted residual factors for all reflections included in the refinement	0.0586
Goodness-of-fit parameter for all reflections included in the refinement	1.017
Diffraction radiation probe	x-ray
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
238444 (current)	2019-11-24	cif/ Adding structures of 1555297, 1555298, 1555299 via cif-deposit CGI script.	1555297.cif