Information card for entry 7014774

Structure parameters

• Formula: C46 H55 B Cl N6 P Ru
• Calculated formula: C46 H55 B Cl N6 P Ru
• SMILES: [Ru]12(Cl)([H][B](n3c4[n]1cccc4cc3)(n1c3[n]2cccc3cc1)n1c2ncccc2cc1)([P](C1CCCCC1)(C1CCCCC1)C1CCCCC1)=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: 12.6383 ± 0.0013 Å
• b: 12.9075 ± 0.0013 Å
• c: 13.6888 ± 0.0015 Å
• α: 83.13 ± 0.007°
• β: 83.887 ± 0.007°
• γ: 81.991 ± 0.007°
• Cell volume: 2186.2 ± 0.4 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: 0.0726
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 0.945
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No