Information card for entry 7712347

Structure parameters

• Formula: C12.5 H14.25 Cl3 N4.75 Ru
• Calculated formula: C11 H12 Cl3 N4 Ru
• SMILES: [Ru]1(Cl)(Cl)(Cl)([N]#CC)[n]2c(N3C=1N(C=C3)C)cccc2
• 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: 8.1527 ± 0.0005 Å
• b: 17.746 ± 0.0014 Å
• c: 12.1658 ± 0.0007 Å
• α: 90°
• β: 104.622 ± 0.007°
• γ: 90°
• Cell volume: 1703.1 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0988
• Residual factor for significantly intense reflections: 0.0555
• Weighted residual factors for significantly intense reflections: 0.1346
• Weighted residual factors for all reflections included in the refinement: 0.1509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No