Information card for entry 7702167

Structure parameters

• Formula: C520 H328 N72 Zn12
• Calculated formula: C520 H328 N72 Zn12
• SMILES: [Zn]12345[n]6c(cc(cc6c6[n]1cccc6)c1ccc6c(c1)C1c7c8C6c6ccc(c9cc%10[n]%11c(c9)c9[n](cccc9)[Zn]9%12%11([n]%11c%10cccc%11)[n]%10c(cc(cc%10c%10[n]%12cccc%10)c%10ccc%11c(c%10)C%10c%12c%13C%11c%11ccc(c%14cc%15[n]%16c(c%14)c%14[n](cccc%14)[Zn]%14%17%16([n]%16c%15cccc%16)[n]%15c(cc(cc%15c%15[n]%14cccc%15)c%14ccc%15C%16c%18ccc%19c%20cc%21[n]%22[Zn]%23%24([n]%25c(cc(cc%25c%25[n]%24cccc%25)c%24ccc%25C%26c%27ccc(c%28cc%29[n]%30[Zn]%31%32([n]%33c(cc(cc%33c%33[n]%31cccc%33)c(cc8)c7)c7[n]%32cccc7)([n]7c%29cccc7)[n]7c(c%30c%28)cccc7)cc%27C(c%25c%24)c7c%26ccc(c8cc%24[n]%25c(c8)c8[n](cccc8)[Zn]8%26%25([n]%25c%24cccc%25)[n]%24c(cc(cc%24c%24[n]8cccc%24)c8ccc%24C%25c%27ccc%28c%29cc%30[n]%31[Zn]%32%33([n]%34c(cc(cc%34c%34[n]%33cccc%34)c%33ccc%34C%35c%36ccc(c%37cc([n]3c(c%37)c3[n]5cccc3)c3[n]4cccc3)cc%36C(c%34c%33)c3c%35ccc(c4cc5[n]%33c(c4)c4[n](cccc4)[Zn]4%34%33([n]%33c5cccc%33)[n]5c(cc(cc5c5[n]4cccc5)c4ccc5c(c4)C4c%33c(C5c5ccc(c%35cc%36[n]%37c(c%35)c%35[n](cccc%35)[Zn]%35%38%37([n]%37c%36cccc%37)[n]%36c(cc(cc%36c%36[n]%38cccc%36)c%36ccc%37C%38c%39ccc(c%40cc%41[n]%42[Zn]%43%44([n]%45c(cc(cc%45c%45[n]%43cccc%45)c%43ccc%25c(C(c%27c%28)c%24c8)c%43)c8[n]%44cccc8)([n]8c%41cccc8)[n]8c(c%42c%40)cccc8)cc%39C(c8c%38ccc(c%24cc%25[n]%27c(c%24)c%24[n](cccc%24)[Zn]%24%28%27([n]%27c(cc(cc%27c%27[n]%24cccc%27)c%24ccc%16c(C(c%18c%19)c%15c%14)c%24)c%14[n]%28cccc%14)[n]%14c%25cccc%14)c8)c%37c%36)c8[n]%35cccc8)cc45)ccc(c4cc5[n]8c(c4)c4[n](cccc4)[Zn]4%148([n]8c(cc(cc8c8[n]%14cccc8)c(cc%13)c%12)c8[n]4cccc8)[n]4c5cccc4)c%33)c4[n]%34cccc4)c3)c3[n]%32cccc3)([n]3c(c%31c%29)cccc3)[n]3c%30cccc3)c3[n]%26cccc3)c7)c3[n]%23cccc3)([n]3c(c%22c%20)cccc3)[n]3c%21cccc3)c3[n]%17cccc3)cc%10%11)c3[n]9cccc3)cc16)c1[n]2cccc1
• Title of publication: Concentration dependent supramolecular interconversions of triptycene-based cubic, prismatic, and tetrahedral structures.
• Authors of publication: Chakraborty, Sourav; Endres, Kevin J.; Bera, Ranajit; Wojtas, Lukasz; Moorefield, Charles N.; Saunders, Mary Jane; Das, Neeladri; Wesdemiotis, Chrys; Newkome, George R.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 40
• Pages of publication: 14189 - 14194
• a: 60.721 ± 0.008 Å
• b: 60.721 ± 0.008 Å
• c: 60.721 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 223881 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 4
• Space group number: 219
• Hermann-Mauguin space group symbol: F -4 3 c
• Hall space group symbol: F -4a 2 3
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0996
• Weighted residual factors for significantly intense reflections: 0.2558
• Weighted residual factors for all reflections included in the refinement: 0.2567
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.44281 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No