Information card for entry 7039668

Structure parameters

• Formula: C28 H54 B Ir N2 P2
• Calculated formula: C28 H54 B Ir N2 P2
• SMILES: [IrH2]12[P](CCCN3B2N(c2ccccc32)CCC[P]1(C(C)(C)C)C(C)(C)C)(C(C)(C)C)C(C)(C)C
• Title of publication: A long-tethered (P-B-P)-pincer ligand: synthesis, complexation, and application to catalytic dehydrogenation of alkanes.
• Authors of publication: Kwan, Enrique Huang; Kawai, Yasushi Jack; Kamakura, Sei; Yamashita, Makoto
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 15931 - 15941
• a: 33.074 ± 0.011 Å
• b: 8.348 ± 0.003 Å
• c: 24.59 ± 0.009 Å
• α: 90°
• β: 119.367 ± 0.004°
• γ: 90°
• Cell volume: 5917 ± 4 ų
• Cell temperature: 93.15 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.05
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.0985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.133
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No