Information card for entry 7128884

Structure parameters

• Formula: C108 H78 F18 Ir3 N12 P3
• Calculated formula: C108 H78 F18 Ir3 N12 P3
• SMILES: [Ir]123([n]4cc(c5cc6cc(c5)c5c[n]([Ir]78([n]9c(c%10c7cccc%10)cccc9)([n]7cc(c9cc(cc(c9)c9c[n]1ccc9)c1c[n]([Ir]9%10([n]%11cc6ccc%11)([n]6c(c%11ccccc9%11)cccc6)[n]6c(c9ccccc%109)cccc6)ccc1)ccc7)[n]1c(c6c8cccc6)cccc1)ccc5)ccc4)([n]1c(c4ccccc24)cccc1)[n]1c(c2ccccc32)cccc1.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: An Ir₃L₂ complex with anion binding pockets: photocatalytic <i>E</i>-<i>Z</i> isomerization <i>via</i> molecular recognition.
• Authors of publication: Sunohara, Haruka; Koyamada, Kenta; Takezawa, Hiroki; Fujita, Makoto
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2021
• Journal volume: 57
• Journal issue: 73
• Pages of publication: 9300 - 9302
• a: 16.8732 ± 0.0002 Å
• b: 20.5915 ± 0.0002 Å
• c: 32.4982 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11291.3 ± 0.2 ų
• Cell temperature: 100.02 ± 0.1 K
• Ambient diffraction temperature: 100.02 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0846
• Residual factor for significantly intense reflections: 0.0489
• Weighted residual factors for significantly intense reflections: 0.1004
• Weighted residual factors for all reflections included in the refinement: 0.1152
• Goodness-of-fit parameter for all reflections included in the refinement: 0.962
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No