Information card for entry 4070194

Structure parameters

• Formula: C32 H29 B N2 P2
• Calculated formula: C32 H29 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: 9.626 ± 0.003 Å
• b: 20.068 ± 0.006 Å
• c: 27.951 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5399 ± 3 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0891
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1943
• Weighted residual factors for all reflections included in the refinement: 0.1963
• Goodness-of-fit parameter for all reflections included in the refinement: 1.28
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No