Information card for entry 4086210

Structure parameters

• Formula: C25 H47 B Ir N2 P2
• Calculated formula: C25 H47 B Ir N2 P2
• SMILES: [Ir]123([P](CN4B3N(c3ccccc43)C[P]1(C(C)C)C(C)C)(C(C)C)C(C)C)[CH2]=[CH2]2.CCCCCC
• Title of publication: Synthesis of Pincer Iridium Complexes Bearing a Boron Atom andiPr-Substituted Phosphorus Atoms: Application to Catalytic Transfer Dehydrogenation of Alkanes
• Authors of publication: Tanoue, Keita; Yamashita, Makoto
• Journal of publication: Organometallics
• Year of publication: 2015
• Journal volume: 34
• Journal issue: 16
• Pages of publication: 4011
• a: 10.8756 ± 0.0015 Å
• b: 27.233 ± 0.004 Å
• c: 19.363 ± 0.003 Å
• α: 90°
• β: 92.221 ± 0.002°
• γ: 90°
• Cell volume: 5730.5 ± 1.5 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• 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: 0.0598
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No