Crystallography Open Database

Information card for entry 1570285

Preview

Coordinates	1570285.cif
Original paper (by DOI)	HTML

Structure parameters

Chemical name	aks-sn-4-265
Formula	C61 H53 Cl2 N5 O2 P2 Ru
Calculated formula	C61 H53 Cl2 N5 O2 P2 Ru
SMILES	[Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)([P](c3ccccc3)(c3ccccc3)c3ccccc3)[n]3c(N4C=2Nc2c4cccc2)cccc3N(c2[n]1cccc2)c1ccc(OC)cc1.[Cl-].OC
Title of publication	Mechanistic insights and comparative analysis of Ru(ii)–NNC pincer complexes with anionic-, protic-, and classical-NHCs for transfer hydrogenation of ketones
Authors of publication	Nath, Shambhu; Yadav, Ekta; Raghuvanshi, Abhinav; Singh, Amrendra K.
Journal of publication	Catalysis Science & Technology
Year of publication	2023
Journal volume	13
Journal issue	24
Pages of publication	7085 - 7099
a	13.5479 ± 0.0011 Å
b	22.1691 ± 0.001 Å
c	23.429 ± 0.002 Å
α	90°
β	131.809 ± 0.014°
γ	90°
Cell volume	5245 ± 1.3 Å³
Cell temperature	298 K
Ambient diffraction temperature	298 K
Number of distinct elements	7
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	0.1479
Residual factor for significantly intense reflections	0.096
Weighted residual factors for significantly intense reflections	0.2217
Weighted residual factors for all reflections included in the refinement	0.2727
Goodness-of-fit parameter for all reflections included in the refinement	1.116
Diffraction radiation probe	x-ray
Diffraction radiation wavelength	1.54184 Å
Diffraction radiation type	CuKα
Has coordinates	Yes
Has disorder	No
Has F_obs	No

Version history

Revision	Date	Message	Files
288719 (current)	2024-01-06	cif/ Updating files of 1570285 Original log message: Adding full bibliography for 1570285.cif.	1570285.cif
287471	2023-11-08	cif/ Adding structures of 1570285 via cif-deposit CGI script.	1570285.cif