Information card for entry 4080839

Structure parameters

• Common name: Complex_13
• Formula: C36 H39 B Ir N6 O4 P
• Calculated formula: C36 H39 B Ir N6 O4 P
• 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: 15.3955 ± 0.0008 Å
• b: 15.0565 ± 0.0008 Å
• c: 33.9742 ± 0.0017 Å
• α: 90°
• β: 103.987 ± 0.003°
• γ: 90°
• Cell volume: 7641.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0529
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1034
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No