Information card for entry 4070197

Structure parameters

• Formula: C32 H53 B Cl Ir N2 P2
• Calculated formula: C32 H53 B Cl Ir N2 P2
• SMILES: [IrH]12(Cl)B3N(c4c(N3C[P]1(C1CCCCC1)C1CCCCC1)cccc4)C[P]2(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: 12.699 ± 0.004 Å
• b: 13.075 ± 0.003 Å
• c: 20.824 ± 0.006 Å
• α: 90°
• β: 102.948 ± 0.0011°
• γ: 90°
• Cell volume: 3369.7 ± 1.6 ų
• Cell temperature: 133.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• 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: 0.0424
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0678
• Goodness-of-fit parameter for all reflections included in the refinement: 1.149
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No