Information card for entry 4086211

Structure parameters

• Formula: C20 H43 B3 N2 P2
• Calculated formula: C20 H43 B3 N2 P2
• SMILES: [P](CN1BN(c2c1cccc2)C[P](C(C)C)(C(C)C)[BH3])(C(C)C)(C(C)C)[BH3]
• 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: 13.432 ± 0.005 Å
• b: 11.376 ± 0.004 Å
• c: 16.95 ± 0.007 Å
• α: 90°
• β: 108.481 ± 0.005°
• γ: 90°
• Cell volume: 2456.4 ± 1.6 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.075
• Weighted residual factors for significantly intense reflections: 0.1366
• Weighted residual factors for all reflections included in the refinement: 0.1463
• Goodness-of-fit parameter for all reflections included in the refinement: 1.202
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No