Information card for entry 7103343

Structure parameters

• Formula: C41 H39 Ir N8 O7
• Calculated formula: C41 H37 Ir N8 O7
• SMILES: [Ir]123([n]4ccccc4c4ccc(cc14)C)([n]1ccccc1c1ccc(cc21)C)n1ccnc1c1n(cc[n]31).[O-]C(=[O])c1cc(N(=O)=O)cc(N(=O)=O)c1.O(CC)CC
• Title of publication: Proton-coupled electron transfer from a luminescent excited state.
• Authors of publication: Freys, Jonathan C; Bernardinelli, Gérald; Wenger, Oliver S
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 36
• Pages of publication: 4267 - 4269
• a: 8.467 ± 0.0005 Å
• b: 15.5019 ± 0.0012 Å
• c: 16.003 ± 0.0011 Å
• α: 74.619 ± 0.008°
• β: 79.968 ± 0.008°
• γ: 82.562 ± 0.008°
• Cell volume: 1986.6 ± 0.3 ų
• Cell temperature: 150 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for all reflections included in the refinement: 0.025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No