Information card for entry 4135573

Structure parameters

• Formula: C276 H224 F60 Ir2 N32 O4 P10 Zn4
• Calculated formula: C276 H224 F60 Ir2 N32 O4 P10 Zn4
• SMILES: [Ir]12345[n]6cc7CCc8ccc9c%10ccc%11c%12c(cccc%12)CC/C=C/CCc%12ccccc%12c%12c[n]%13[Zn]%14%15([n]%10c%11)([n]9c8)[n]8c(c%13cc%12)ccc(CCc9ccc%10[n]([Zn]%11%12%13%16[n]%17cc(ccc%17c%17[n]%11cc(cc%17)c%11ccccc%11CC/C=C/CCc%11c(c%17ccc([n]%13c%17)c%13ccc(CCc%17c[n]%15c(c%15[n]%14cc(COc%14ccc([n]1c%14)c1c5cccc1)cc%15)cc%17)c[n]%16%13)cccc%11)CCc1ccc5[n]([Ir]%11%13%14(c%15c(cccc%15)c%15[n]%11cc(cc%15)OCc%11ccc%15c%16[n]%17[Zn]%18%19%20([n]%21c(ccc(CCc%22ccc%23[n]([Zn]%24%25%26([n]%27cc(ccc%27c%27[n]%26cc(cc%27)c%26ccccc%26CC/C=C\CCc%26c(c%27c[n]%25c(c%25[n]%24cc(cc%25)CCc%24c[n]3c(c6cc7)cc%24)cc%27)cccc%26)CCc(c%17)cc%16)[n]3c%23ccc(COc6c[n]2c(cc6)c2c4cccc2)c3)c%22)c%21)c2ccc(c[n]%192)c2c(cccc2)CC/C=C/CCc2ccccc2c2c[n]%20c(c3ccc(c[n]%183)CCc3c[n]%13c5cc3)cc2)[n]%15c%11)[n]2cc(ccc2c2c%14cccc2)OCc2c[n]%12c%10cc2)c1)c9)c8.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: A Chiral Cyclometalated Iridium Star of David [2]Catenane.
• Authors of publication: August, David P.; Jaramillo-Garcia, Javier; Leigh, David A.; Valero, Alberto; Vitorica-Yrezabal, Iñigo J
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2021
• Journal volume: 143
• Journal issue: 2
• Pages of publication: 1154 - 1161
• a: 23.1012 ± 0.0015 Å
• b: 27.4445 ± 0.0015 Å
• c: 27.498 ± 0.0014 Å
• α: 104.285 ± 0.005°
• β: 106.658 ± 0.005°
• γ: 107.91 ± 0.005°
• Cell volume: 14781.4 ± 1.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.1994
• Residual factor for significantly intense reflections: 0.1498
• Weighted residual factors for significantly intense reflections: 0.3489
• Weighted residual factors for all reflections included in the refinement: 0.3738
• Goodness-of-fit parameter for all reflections included in the refinement: 2.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No