Information card for entry 7116675

Structure parameters

• Formula: C456 H408 B28 F112 N72 O0 Pd6 Zn8
• Calculated formula: C456 H408 B8 F32 N72 Pd6 Zn8
• SMILES: [B](F)(F)(F)[F-].c1cc2cc[n]1[Pd]13[n]4ccc(cc4)c4ccc5[n](c4)[Zn]467([n]8c(ccc(c9cc[n](cc9)[Pd]9%10[n]%11ccc(cc%11)c%11ccc%12[n](c%11)[Zn]%11%13%14([n]%15c(ccc(c%16cc[n](cc%16)[Pd]%16%17[n]%18ccc(cc%18)c%18ccc%19[n](c%18)[Zn]%18%20%21([n]%22c(ccc(c%23cc[n](cc%23)[Pd]%23([n]%24ccc(cc%24)c%24ccc%25[n]([Zn]%26%27([n]%28c(ccc2c%28)C=[N]%26[C@H](C)c2ccccc2)([N](=C%25)[C@H](C)c2ccccc2)[n]2c(ccc(c%25cc[n](cc%25)[Pd]([n]%25ccc(cc%25)c%25ccc([n]%13c%25)C=[N]%14[C@H](C)c%13ccccc%13)([n]%13ccc(cc%13)c%13ccc%14[n](c%13)[Zn]%13%25([n]%26c(ccc(c%28cc[n]%23cc%28)c%26)C=[N]%13[C@H](C)c%13ccccc%13)([n]%13c(ccc(c%23cc[n]%16cc%23)c%13)C=[N]%25[C@H](C)c%13ccccc%13)[N](=C%14)[C@H](C)c%13ccccc%13)[n]%13ccc(cc%13)c%13ccc%14[n](c%13)[Zn]%13%16([n]%23c(ccc(c%25cc[n]%10cc%25)c%23)C=[N]%13[C@H](C)c%10ccccc%10)([n]%10c(ccc(c%13cc[n]3cc%13)c%10)C=[N]%16[C@H](C)c3ccccc3)[N](=C%14)[C@H](C)c3ccccc3)c2)C=[N]%27[C@H](C)c2ccccc2)c%24)[n]2ccc(cc2)c2ccc3[n](c2)[Zn]2%10([n]%13c(ccc(c%14cc[n]1cc%14)c%13)C=[N]2[C@H](C)c1ccccc1)([n]1c(ccc(c2cc[n](cc2)[Pd]([n]2ccc(cc2)c2ccc([n]%18c2)C=[N]%21[C@H](C)c2ccccc2)([n]2ccc(cc2)c2ccc([n]6c2)C=[N]7[C@H](C)c2ccccc2)[n]2ccc(cc2)c2ccc6[n](c2)[Zn]27([n]%13c(ccc(c%14cc[n]9cc%14)c%13)C=[N]2[C@H](C)c2ccccc2)([n]2c(ccc(c9cc[n]%17cc9)c2)C=[N]7[C@H](C)c2ccccc2)[N](=C6)[C@H](C)c2ccccc2)c1)C=[N]%10[C@H](C)c1ccccc1)[N](=C3)[C@H](C)c1ccccc1)c%22)C=[N]%20[C@H](C)c1ccccc1)[N](=C%19)[C@H](C)c1ccccc1)c%15)C=[N]%11[C@H](C)c1ccccc1)[N](=C%12)[C@H](C)c1ccccc1)c8)C=[N]4[C@H](C)c1ccccc1)[N](=C5)[C@H](C)c1ccccc1.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• Title of publication: Diastereoselective synthesis of O symmetric heterometallic cubic cages
• Authors of publication: Yang, Yang; Jia, Jian-Hua; Pei, Xiao-Li; Zheng, Hao; Nan, Zi-Ang; Wang, Quan-Ming
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 18
• Pages of publication: 3804 - 3807
• a: 25.9709 ± 0.0003 Å
• b: 25.9709 ± 0.0003 Å
• c: 25.9709 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17517.1 ± 0.4 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 8
• Space group number: 207
• Hermann-Mauguin space group symbol: P 4 3 2
• Hall space group symbol: P 4 2 3
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.1931
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7116595
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No