Information card for entry 4086196

Structure parameters

• Formula: C28 H70 Ir2 P4
• Calculated formula: C28 H70 Ir2 P4
• SMILES: C1C[P](C(C)C)(C(C)C)[IrH2]23([P]1(C(C)C)C(C)C)[H][IrH2]13([H]2)[P](CC[P]1(C(C)C)C(C)C)(C(C)C)C(C)C
• Title of publication: Reversible Borylene Formation from Ring Opening of Pinacolborane and Other Intermediates Generated from Five-Coordinate Tris-Boryl Complexes: Implications for Catalytic C‒H Borylation
• Authors of publication: Ghaffari, Behnaz; Vanchura, Britt A.; Chotana, Ghayoor A.; Staples, Richard J.; Holmes, Daniel; Maleczka, Robert E.; Smith, Milton R.
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 19
• Pages of publication: 4732
• a: 10.2844 ± 0.0008 Å
• b: 14.0396 ± 0.001 Å
• c: 12.9636 ± 0.001 Å
• α: 90°
• β: 108.78 ± 0.001°
• γ: 90°
• Cell volume: 1772.1 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 4
• 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: 0.0414
• Residual factor for significantly intense reflections: 0.0315
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No