Information card for entry 7712346

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 ų
• 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 Fobs: No