Information card for entry 7037429

Structure parameters

• Formula: C52 H48 F4 Ir N2 O3 P3
• Calculated formula: C52 H48 F4 Ir N2 O3 P3
• 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)P(OC)(OC)=O
• 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: 11.316 ± 0.003 Å
• b: 12.46 ± 0.003 Å
• c: 18.79 ± 0.005 Å
• α: 84.494 ± 0.003°
• β: 76.042 ± 0.003°
• γ: 64.907 ± 0.003°
• Cell volume: 2328.4 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0274
• Residual factor for significantly intense reflections: 0.025
• Weighted residual factors for significantly intense reflections: 0.0601
• Weighted residual factors for all reflections included in the refinement: 0.0612
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No