Information card for entry 7037428

Structure parameters

• Formula: C56 H56 Cl F4 Ir N2 P2
• Calculated formula: C50 H42 Cl F4 Ir N2 P2
• SMILES: [CH]12=[CH]3C4[CH]5=[CH](C1c1c(c(c(c(c41)F)F)F)F)[Ir]235([P](c1ccccc1)(c1ccccc1)Nc1ccc(cc1)C)([P](c1ccccc1)(c1ccccc1)Nc1ccc(cc1)C)Cl
• Title of publication: En route to phosphonato iridium(i) complexes: the decisive effect of an intramolecular hydrogen bond.
• Authors of publication: Passarelli, Vincenzo; Pérez-Torrente, Jesús J; Oro, Luis A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 3
• Pages of publication: 951 - 962
• a: 12.7613 ± 0.0017 Å
• b: 14.3574 ± 0.0019 Å
• c: 15.256 ± 0.002 Å
• α: 65.898 ± 0.002°
• β: 70.205 ± 0.002°
• γ: 81.373 ± 0.002°
• Cell volume: 2400.5 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0459
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0664
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 0.985
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No