Information card for entry 7014775

Structure parameters

• Formula: C45 H55 B Cl N4 P Ru
• Calculated formula: C45 H55 B Cl N4 P Ru
• SMILES: [Ru]12([P](C3CCCCC3)(C3CCCCC3)C3CCCCC3)(Cl)([n]3c4n([B](n5c6[n]1cccc6cc5)([H]2)c1ccccc1)ccc4ccc3)=Cc1ccccc1
• Title of publication: Strong agostic-type interactions in ruthenium benzylidene complexes containing 7-azaindole based scorpionate ligands.
• Authors of publication: Tsoureas, Nikolaos; Nunn, Joshua; Bevis, Thomas; Haddow, Mairi F.; Hamilton, Alex; Owen, Gareth R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 4
• Pages of publication: 951 - 958
• a: 11.1108 ± 0.0004 Å
• b: 20.4596 ± 0.0008 Å
• c: 20.6296 ± 0.0008 Å
• α: 111.67 ± 0.002°
• β: 99.766 ± 0.002°
• γ: 102.853 ± 0.002°
• Cell volume: 4081.6 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0852
• Weighted residual factors for all reflections included in the refinement: 0.0941
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No