Information card for entry 4089138

Structure parameters

• Formula: C24 H40 B Ir P2
• Calculated formula: C24 H40 B Ir P2
• SMILES: [IrH2]123[H][B]([H]1)(c1c([P]2(C(C)C)C(C)C)cccc1)c1c([P]3(C(C)C)C(C)C)cccc1
• 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: 11.5629 ± 0.0012 Å
• b: 13.7995 ± 0.0015 Å
• c: 16.2002 ± 0.0017 Å
• α: 90°
• β: 106.662 ± 0.001°
• γ: 90°
• Cell volume: 2476.4 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• 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: 0.0334
• Residual factor for significantly intense reflections: 0.0249
• Weighted residual factors for significantly intense reflections: 0.0541
• Weighted residual factors for all reflections included in the refinement: 0.0577
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No