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Information card for entry 7702167
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Coordinates | 7702167.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C520 H328 N72 Zn12 |
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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 Å3 |
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 |
Revision | Date | Message | Files |
---|---|---|---|
235687 (current) | 2019-11-24 | cif/ Adding structures of 7702167 via cif-deposit CGI script. |
7702167.cif |
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Users of the data should acknowledge the original authors of the
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