Information card for entry 7026694

Structure parameters

• Formula: C33 H15 Br2 F4 Ir N2 O3
• Calculated formula: C33 H15 Br2 F4 Ir N2 O3
• SMILES: [Ir]12([n]3c4ccccc4oc3c3cc(F)cc(F)c13)([n]1c3ccccc3oc1c1cc(F)cc(F)c21)(c1cc(Br)cc(Br)c1)C#[O]
• Title of publication: An 18+δ iridium dimer releasing metalloradicals spontaneously.
• Authors of publication: Chen, Tsun-Ren; Lee, Hsiu-Pen; Chen, Jhy-Der; Chen, Kelvin H.-C.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2010
• Journal volume: 39
• Journal issue: 40
• Pages of publication: 9458 - 9461
• a: 14.5053 ± 0.0003 Å
• b: 12.1682 ± 0.0003 Å
• c: 16.3047 ± 0.0003 Å
• α: 90°
• β: 102.514 ± 0.002°
• γ: 90°
• Cell volume: 2809.47 ± 0.11 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0366
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.0484
• Weighted residual factors for all reflections included in the refinement: 0.0494
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No