Information card for entry 7040761

Structure parameters

• Formula: C60 H56 B Ir N4 P2
• Calculated formula: C60 H56 B Ir N4 P2
• SMILES: [Ir]12345([P](Cc6ccccc6C[P]1(c1ccccn1)c1ncccc1)(c1[n]2cccc1)c1ncccc1)C1CCC3CC[CH]5=[CH]41.c1c(cccc1)[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Transition metal complexes of the pyridylphosphine ligand o-C6H4(CH2PPy2)2.
• Authors of publication: Vaughan, Teresa F.; Spencer, John L.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 42
• Pages of publication: 16826 - 16837
• a: 9.38338 ± 0.00015 Å
• b: 14.6521 ± 0.0004 Å
• c: 17.9389 ± 0.0005 Å
• α: 84.324 ± 0.002°
• β: 88.241 ± 0.0017°
• γ: 79.2307 ± 0.0017°
• Cell volume: 2410.85 ± 0.1 ų
• Cell temperature: 285.1 ± 0.1 K
• Ambient diffraction temperature: 285.1 ± 0.1 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: 0.0318
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0798
• Weighted residual factors for all reflections included in the refinement: 0.0813
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No