Information card for entry 4080840

Structure parameters

• Common name: Complex_20
• Formula: C28 H24 B Ir N4 O
• Calculated formula: C28 H24 B Ir N4 O
• SMILES: [IrH]12([n]3cccc4c3n(cc4)[B]2(n2c3[n]1cccc3cc2)c1ccccc1)C#[O].c1ccc(C)cc1
• Title of publication: Insight into the Hydrogen Migration Processes Involved in the Formation of Metal‒Borane Complexes: Importance of the Third Arm of the Scorpionate Ligand
• Authors of publication: Tsoureas, Nikolaos; Hamilton, Alex; Haddow, Mairi F.; Harvey, Jeremy N.; Orpen, A. Guy; Owen, Gareth R.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2840
• a: 18.4965 ± 0.0004 Å
• b: 18.4965 ± 0.0004 Å
• c: 38.7777 ± 0.0007 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 11489.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.0291
• Residual factor for significantly intense reflections: 0.0213
• Weighted residual factors for significantly intense reflections: 0.0425
• Weighted residual factors for all reflections included in the refinement: 0.0436
• Goodness-of-fit parameter for all reflections included in the refinement: 0.927
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No