Information card for entry 4070195

Structure parameters

• Formula: C32 H53 B N2 P2
• Calculated formula: C32 H53 B N2 P2
• SMILES: B1N(c2c(N1CP(C1CCCCC1)C1CCCCC1)cccc2)CP(C1CCCCC1)C1CCCCC1
• Title of publication: Diphenylphosphino- or Dicyclohexylphosphino-Tethered Boryl Pincer Ligands: Syntheses of PBP Iridium(III) Complexes and Their Conversion to Iridium−Ethylene Complexes
• Authors of publication: Segawa, Yasutomo; Yamashita, Makoto; Nozaki, Kyoko
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 21
• Pages of publication: 6234
• a: 15.22 ± 0.003 Å
• b: 12.806 ± 0.003 Å
• c: 17.477 ± 0.004 Å
• α: 90°
• β: 115.712 ± 0.0007°
• γ: 90°
• Cell volume: 3069.1 ± 1.2 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0387
• Residual factor for significantly intense reflections: 0.0355
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0839
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No