Information card for entry 7715668

Structure parameters

• Formula: C56 H44 Cl N5 P2 Ru
• Calculated formula: C56 H44 Cl N5 P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)[n]3c(N4C=2N(c2c4cccc2)C)cccc3n2c1nc1c2cccc1
• Title of publication: Protic- or anionic-NHCs with a classical-NHC in a single [Ru(CNC)(PPh₃)₂Cl]Cl pincer complex: direct comparison of structure & electronic properties and heterolytic H₂ splitting.
• Authors of publication: Srivastava, Navdeep; Singh, Amrendra K.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 16
• Pages of publication: 6870 - 6874
• a: 16.6067 ± 0.0002 Å
• b: 18.5906 ± 0.0002 Å
• c: 19.4595 ± 0.0003 Å
• α: 90°
• β: 114.968 ± 0.002°
• γ: 90°
• Cell volume: 5446.24 ± 0.15 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No