Information card for entry 7712349

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 ų
• 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 Fobs: No