Information card for entry 4110805

Structure parameters

• Formula: C37 H40 Cl2 F6 Ir P
• Calculated formula: C37 H40 Cl2 F6 Ir P
• SMILES: [Ir]1234567([c]89[c]%102[cH]3[cH]4[c]25ccc3c([c]182)c1c9c(ccc1cc3)cc%10)([CH]1=[CH]6CCCCCC1)[CH]1=[CH]7CCCCCC1.[P](F)(F)(F)(F)(F)[F-].ClCCl
• Title of publication: d8 Rhodium and Iridium Complexes of Corannulene
• Authors of publication: Jay S. Siegel; Kim K. Baldridge; Anthony Linden; Reto Dorta
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 10644 - 10645
• a: 9.6522 ± 0.0001 Å
• b: 14.1639 ± 0.0002 Å
• c: 12.707 ± 0.0001 Å
• α: 90°
• β: 103.059 ± 0.0007°
• γ: 90°
• Cell volume: 1692.29 ± 0.03 ų
• Cell temperature: 160 ± 1 K
• Ambient diffraction temperature: 160 ± 1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0262
• Residual factor for significantly intense reflections: 0.024
• Weighted residual factors for significantly intense reflections: 0.0568
• Weighted residual factors for all reflections included in the refinement: 0.058
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No