Information card for entry 4078458

Structure parameters

• Formula: C27 H41 Ir N2 O4
• Calculated formula: C27 H41 Ir N2 O4
• SMILES: c12c3c(cc(c1C1=[N](C(CO1)(C)C)[Ir]12(CCCCCCC)([N]2=C3OCC2(C)C)[O]=C(C)O1)C)C
• Title of publication: Intermolecular C‒H Bond Activation of Alkanes and Arenes by NCN Pincer Iridium(III) Acetate Complexes Containing Bis(oxazolinyl)phenyl Ligands
• Authors of publication: Ito, Jun-ichi; Kaneda, Tomoko; Nishiyama, Hisao
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 12
• Pages of publication: 4442
• a: 9.398 ± 0.002 Å
• b: 9.958 ± 0.002 Å
• c: 15.504 ± 0.004 Å
• α: 96.536 ± 0.004°
• β: 103.254 ± 0.004°
• γ: 104.315 ± 0.004°
• Cell volume: 1345.9 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.044
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.1051
• Weighted residual factors for all reflections included in the refinement: 0.1064
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No