Information card for entry 4089139

Structure parameters

• Formula: C26 H36 B Ir O2 P2
• Calculated formula: C26 H36 B Ir O2 P2
• SMILES: [Ir]12(B(c3c([P]1(C(C)C)C(C)C)cccc3)c1c([P]2(C(C)C)C(C)C)cccc1)(C#[O])C#[O]
• Title of publication: Synthesis and Characterization of PBP Pincer Iridium Complexes and Their Application in Alkane Transfer Dehydrogenation
• Authors of publication: Shih, Wei-Chun; Ozerov, Oleg V.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 36
• Journal issue: 1
• Pages of publication: 228
• a: 11.512 ± 0.007 Å
• b: 15.357 ± 0.01 Å
• c: 15.506 ± 0.01 Å
• α: 90°
• β: 105.593 ± 0.007°
• γ: 90°
• Cell volume: 2640 ± 3 ų
• Cell temperature: 150.15 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 6
• 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: 0.0354
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0707
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No