Crystallography Open Database

Information card for entry 7712349

Preview

Coordinates	7712349.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C55 H50 Cl2 N6 P2 Ru
Calculated formula	C51 H44 Cl2 N4 P2 Ru
SMILES	[Ru]1(Cl)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([P](c2ccccc2)(c2ccccc2)c2ccccc2)([N]#CC)[n]2ccccc2N2C=1N(c1c2cccc1)C.[Cl-]
Title of publication	Base-free synthesis of benchtop stable Ru(III)-NHC complexes from RuCl3·3H2O and their use as precursors for Ru(II)-NHC complexes
Authors of publication	Shahid, Nida; Singh, Rahul Kumar; Srivastava, Navdeep; Singh, Amrendra Kumar
Journal of publication	Dalton Transactions
Year of publication	2023
a	11.8605 ± 0.0004 Å
b	23.0124 ± 0.0007 Å
c	19.4293 ± 0.0006 Å
α	90°
β	100.884 ± 0.004°
γ	90°
Cell volume	5207.6 ± 0.3 Å³
Cell temperature	293 ± 2 K
Ambient diffraction temperature	293 ± 2 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	0.1083
Residual factor for significantly intense reflections	0.0625
Weighted residual factors for significantly intense reflections	0.1532
Weighted residual factors for all reflections included in the refinement	0.1844
Goodness-of-fit parameter for all reflections included in the refinement	0.99
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
281081 (current)	2023-02-22	cif/ Adding structures of 7712346, 7712347, 7712348, 7712349 via cif-deposit CGI script.	7712349.cif