Information card for entry 7715670

Structure parameters

• Formula: C48 H43 Cl2 N5 O P2 Ru
• Calculated formula: C48 H43 Cl2 N5 O P2 Ru
• SMILES: [Ru]12([P](c3ccccc3)(c3ccccc3)c3ccccc3)([P](c3ccccc3)(c3ccccc3)c3ccccc3)(Cl)[n]3c(N4C=2N(C)C=C4)cccc3N2C=1NC=C2.[Cl-].O
• 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: 11.9308 ± 0.0002 Å
• b: 17.8608 ± 0.0002 Å
• c: 21.5668 ± 0.0005 Å
• α: 90°
• β: 104.447 ± 0.002°
• γ: 90°
• Cell volume: 4450.42 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 7
• 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: 0.1209
• Residual factor for significantly intense reflections: 0.0801
• Weighted residual factors for significantly intense reflections: 0.1513
• Weighted residual factors for all reflections included in the refinement: 0.1774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No