Information card for entry 7107609

Structure parameters

• Formula: C186 H180 F18 Ir6 N24 O24 S6
• Calculated formula: C186 H156 F18 Ir6 N24 O24 S6
• SMILES: c12ccccc2[n]2c3[n]1[Ir]14567([n]8c9ccccc9[n](c38)[Ir]389%102([n]2ccc(cc2)c2nc%11nc(n2)c2cc[n](cc2)[Ir]2%12%13%14%15([n]%16c%17c%18[n](c%19ccccc%19[n]2%18)[Ir]2%18%19%20([n]%17c%17ccccc%16%17)([n]%16ccc(cc%16)c%16nc(c%17cc[n]1cc%17)nc(n%16)c1cc[n](cc1)[Ir]1%16%17%21%22([n]%23c%24ccccc%24[n]%24c%23c%23[n]1c1ccccc1[n]%23[Ir]1%23%25%26%24([n]%24ccc%11cc%24)[c]%11([c]%26([c]%25([c]%23([c]1%11C)C)C)C)C)[c]1([c]%22([c]%21([c]%17([c]%161C)C)C)C)C)[c]1([c]%20([c]%19([c]%18([c]21C)C)C)C)C)[c]1([c]%15([c]%14([c]%13([c]%121C)C)C)C)C)[c]1([c]%10([c]9([c]8([c]31C)C)C)C)C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C.c12ccccc2[n]2c3[n]1[Ir]14567([n]8c9ccccc9[n](c38)[Ir]389%102([n]2ccc(cc2)c2nc%11nc(n2)c2cc[n](cc2)[Ir]2%12%13%14%15([n]%16c%17c%18[n](c%19ccccc%19[n]2%18)[Ir]2%18%19%20([n]%17c%17ccccc%16%17)([n]%16ccc(cc%16)c%16nc(c%17cc[n]1cc%17)nc(n%16)c1cc[n](cc1)[Ir]1%16%17%21%22([n]%23c%24ccccc%24[n]%24c%23c%23[n]1c1ccccc1[n]%23[Ir]1%23%25%26%24([n]%24ccc%11cc%24)[c]%11([c]%26([c]%25([c]%23([c]1%11C)C)C)C)C)[c]1([c]%22([c]%21([c]%17([c]%161C)C)C)C)C)[c]1([c]%20([c]%19([c]%18([c]21C)C)C)C)C)[c]1([c]%15([c]%14([c]%13([c]%121C)C)C)C)C)[c]1([c]%10([c]9([c]8([c]31C)C)C)C)C)[c]1([c]7([c]6([c]5([c]41C)C)C)C)C.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].OC.OC.c12c3c4c(cc2)ccc2c4c4c5c(ccc(cc1)c35)ccc4cc2.c12c3c4c5c(ccc6c5c5c(ccc(c35)cc2)cc6)ccc4cc1.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].OC.OC.OC.OC.FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].FC(F)(F)S(=O)(=O)[O-].OC.OC.OC.OC.OC.OC.c12c3c4c5c(ccc6c5c5c(ccc(c35)cc2)cc6)ccc4cc1
• 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: 30.302 ± 0.003 Å
• b: 30.302 ± 0.003 Å
• c: 41.215 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 32774 ± 6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 148
• Hermann-Mauguin space group symbol: R -3 :H
• Hall space group symbol: -R 3
• Residual factor for all reflections: 0.1007
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1938
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No