Crystallography Open Database

Information card for entry 1574355

Preview

Coordinates	1574355.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C56 H49 Cl N6 P2 Ru
Calculated formula	C56 H49 Cl N6 P2 Ru
SMILES	[RuH]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(N(c4[n]1c(N1N=CN(C=21)C)ccc4)c1ccc(cc1)C)cccc3.[Cl-]
Title of publication	Substrate-assisted product release in hydrogenation of LOHCs facilitated by hemilabile pyridine in Ru(ii)–NNC pincer complexes and enhanced activity of proton-responsive protic-NHC ligands
Authors of publication	Nath, Shambhu; Singh, Amrendra K.
Journal of publication	Catalysis Science & Technology
Year of publication	2025
Journal volume	15
Journal issue	10
Pages of publication	2999 - 3008
a	12.8637 ± 0.0005 Å
b	24.5322 ± 0.0006 Å
c	18.1868 ± 0.0005 Å
α	90°
β	109.991 ± 0.003°
γ	90°
Cell volume	5393.5 ± 0.3 Å³
Cell temperature	298.15 K
Ambient diffraction temperature	298.15 K
Number of distinct elements	6
Space group number	14
Hermann-Mauguin space group symbol	P 1 21/c 1
Hall space group symbol	-P 2ybc
Residual factor for all reflections	0.0839
Residual factor for significantly intense reflections	0.0564
Weighted residual factors for significantly intense reflections	0.1196
Weighted residual factors for all reflections included in the refinement	0.1364
Goodness-of-fit parameter for all reflections included in the refinement	1.024
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
300387 (current)	2025-07-06	cif/ Updating files of 1574355, 1574356 Original log message: Adding full bibliography for 1574355--1574356.cif.	1574355.cif
299197	2025-04-08	cif/ Adding structures of 1574355, 1574356 via cif-deposit CGI script.	1574355.cif