Information card for entry 7706528

Structure parameters

• Formula: C64 H65 B F25 Ir N P2
• Calculated formula: C64 H65 B F25 Ir N P2
• Title of publication: Synthesis and reactivity of iridium complexes of a macrocyclic PNP pincer ligand.
• Authors of publication: Hood, Thomas M.; Chaplin, Adrian B.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 7
• Pages of publication: 2472 - 2482
• a: 13.5966 ± 0.0003 Å
• b: 20.6443 ± 0.0006 Å
• c: 25.5399 ± 0.0007 Å
• α: 90°
• β: 90.977 ± 0.002°
• γ: 90°
• Cell volume: 7167.8 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0616
• Residual factor for significantly intense reflections: 0.0398
• Weighted residual factors for significantly intense reflections: 0.0778
• Weighted residual factors for all reflections included in the refinement: 0.0869
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No