Crystallography Open Database

Information card for entry 7712346

Preview

Coordinates	7712346.cif
Original paper (by DOI)	HTML

Structure parameters

Formula	C13 H21 Cl3 N3 O2 Ru
Calculated formula	C13 H21 Cl3 N3 O2 Ru
SMILES	[Ru]1(Cl)(Cl)(Cl)([OH]C)[n]2c(N3C=1N(C(C)C)C=C3)cccc2.OC
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	10.9711 ± 0.0002 Å
b	11.9322 ± 0.0002 Å
c	14.576 ± 0.0003 Å
α	90°
β	98.992 ± 0.002°
γ	90°
Cell volume	1884.68 ± 0.06 Å³
Cell temperature	300 K
Ambient diffraction temperature	300 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	0.0363
Residual factor for significantly intense reflections	0.0309
Weighted residual factors for significantly intense reflections	0.0835
Weighted residual factors for all reflections included in the refinement	0.0868
Goodness-of-fit parameter for all reflections included in the refinement	1.074
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.	7712346.cif