Information card for entry 7016467

Structure parameters

• Formula: C23.5 H44 Cl4 Ir N P2
• Calculated formula: C23.5 H44 Cl4 Ir N P2
• SMILES: [Ir]12(Cl)(Cl)(Cl)[P](C(C)(C)C)(C(C)(C)C)Cc3[n]2c(ccc3)C[P]1(C(C)(C)C)C(C)(C)C.C(Cl)Cl
• Title of publication: Iridium complexes bearing a PNP ligand, favoring facile C(sp(3))-H bond cleavage.
• Authors of publication: Lokare, Kapil S.; Nielsen, Robert J.; Yousufuddin, Muhammed; Goddard Iii, William A.; Periana, Roy A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 36
• Pages of publication: 9094 - 9097
• a: 13.2633 ± 0.0014 Å
• b: 14.7326 ± 0.0016 Å
• c: 17.4332 ± 0.0018 Å
• α: 106.729 ± 0.002°
• β: 95.934 ± 0.002°
• γ: 112.653 ± 0.002°
• Cell volume: 2920.8 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1169
• Weighted residual factors for all reflections included in the refinement: 0.1283
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No