Information card for entry 4069907

Structure parameters

• Formula: C28 H28 B Ir N4
• Calculated formula: C28 H28 B Ir N4
• SMILES: c1c2c3n(c1)[B]1(n4c5c(ccc[n]5[Ir]567([CH]8CC[CH]7=[CH]6CC[CH]5=8)([n]3ccc2)[H]1)cc4)c1ccccc1
• Title of publication: Further Exploring the “Sting of the Scorpion”: Hydride Migration and Subsequent Rearrangement of Norbornadiene to Nortricyclyl on Rhodium(I)
• Authors of publication: Tsoureas, Nikolaos; Bevis, Thomas; Butts, Craig P.; Hamilton, Alex; Owen, Gareth R.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 17
• Pages of publication: 5222
• a: 9.3003 ± 0.0003 Å
• b: 13.4994 ± 0.0005 Å
• c: 19.0541 ± 0.0006 Å
• α: 90°
• β: 101.151 ± 0.001°
• γ: 90°
• Cell volume: 2347.05 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0427
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No