Information card for entry 7107607

Structure parameters

• Formula: C106 H120 Cl4 F12 Ir4 N12 O14 S4
• Calculated formula: C106 H120 Cl4 F12 Ir4 N12 O14 S4
• SMILES: c12[n]3c4c5[n]6c7c([n]5[Ir]589%10([n]4c2cccc1)([c]1([c]5([c]8(C)[c]9([c]%101C)C)C)C)[n]1ccc(/C=C/c2cc[n](cc2)[Ir]24589([n]%10c%11c%12[n]2c2ccccc2[n]%12[Ir]2%12%13%14([n]%11c%11ccccc%10%11)([n]%10ccc(/C=C/c%11cc[n](cc%11)[Ir]%11%15%16%1736[c]3([c]%17([c]%16([c]%15([c]%113C)C)C)C)C)cc%10)[c]3([c]2([c]%12([c]%13([c]%143C)C)C)C)C)[c]2([c]9([c]8([c]5([c]42C)C)C)C)C)cc1)cccc7.FC(F)(F)S(=O)(=O)[O-].FC(S(=O)(=O)[O-])(F)F.C(Cl)Cl.CCOCC.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].O(CC)CC.C(Cl)Cl
• Title of publication: Sunlight induced cycloaddition and host-guest property of self-assembled organometallic macrocycles based on a versatile building block
• Authors of publication: Tong Wu; Lin-Hong Weng; Guo-Xin Jin
• Journal of publication: Chem.Commun.
• Year of publication: 2012
• Journal volume: 48
• Pages of publication: 4435
• a: 38.315 ± 0.004 Å
• b: 14.4214 ± 0.0014 Å
• c: 22.307 ± 0.002 Å
• α: 90°
• β: 104.009 ± 0.001°
• γ: 90°
• Cell volume: 11959 ± 2 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 2 K
• Number of distinct elements: 8
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1572
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No