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Information card for entry 4121786
Preview
Coordinates | 4121786.cif |
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Original paper (by DOI) | HTML |
Formula | C432 H516 Mg24 O126 S24 |
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Calculated formula | C432 H504 Mg24 O126 S24 |
SMILES | c12c3cc(C(CC(C)(C)C)(C)C)cc2S2(=O)=[O][Mg]4567[O]89[Mg]%10%11%12([O]14)[O]=S3(=O)c1c3[O]%10[Mg]4%10%138[O]=S(=O)(c3cc(c1)C(C)(C)CC(C)(C)C)c1c3[O]4[Mg]489([O]5c5c2cc(cc5S(=[O]4)(=O)c3cc(c1)C(C)(CC(C)(C)C)C)C(C)(C)CC(C)(C)C)[O]=C(c1ccc(cc1)C1=[O][Mg]2345[O]9%14[Mg]%15%16%17%18[O]=S%19(c%20cc(C(C)(C)CC(C)(C)C)cc(c%20[O]2%15)S(c2cc(C(C)(C)CC(C)(C)C)cc%15S%20(c%21cc(C(C)(C)CC(C)(C)C)cc%22S%23(c%24cc(cc%19c%24[O]%18[Mg]%18%19%14([O]=%23)[O](c%21%22)[Mg]9([O]=%20)([O]4c2%15)([O]=C(c2ccc(C4=[O][Mg]9%14%15%20[O]%21%22[Mg]%23%24%25([O]9c9c%26cc(C(C)(CC(C)(C)C)C)cc9S(=[O]%14)(=O)c9c%14[O]%15[Mg]%15%27%22([O]%22c%28c(S%29(=[O][Mg]%30%21%22([O]%24c%21c(S%26(=[O]%23)=O)cc(cc%29%21)C(C)(C)CC(C)(C)C)[O]=C(c%21ccc(cc%21)C%21=[O][Mg]%22%23%24%26[O]=C(c%29ccc(C(=[O]%12)O%10)cc%29)O[Mg]%10%12%29%31[O]%32%22[Mg]%22%33%34([O]=S%35(c%36cc(C(C)(C)CC(C)(C)C)cc%37S%38(c%39cc(C(C)(C)CC(C)(C)C)cc(S(c%40cc(cc(S(c%41cc(C(C)(C)CC(C)(C)C)cc%35c%41[O]%24%22)(=[O]%23)=O)c%40[O]%26%29)C(C)(C)CC(C)(C)C)(=[O]%10)=O)c%39[O]%12[Mg]%10%32([O]=%38)([O]%33c%36%37)[O]=C(c%12ccc(C%22=[O][Mg]%23%24%26%29[O]%32%33[Mg]%35%36%37([O]%26c%26c%38S(c%39c%40[O]%23[Mg]%23%41%32([O]=S(c%40cc(c%39)C(C)(CC(C)(C)C)C)(=O)c%32c%39[O]%23[Mg]%23%33([O]%36c%33c(S(=[O]%35)(=O)c%26cc(c%38)C(C)(C)CC(C)(C)C)cc(C(C)(CC(C)(C)C)C)cc%33S(=[O]%23)(=O)c%39cc(c%32)C(C)(C)CC(C)(C)C)([O]=C(c%23ccc(cc%23)C(=[O]%16)O5)O%41)OC(c5ccc(C(=[O]%11)O6)cc5)=[O]%37)[O]=C(O%29)c5ccc(C6=[O][Mg]%11%16%23%26[O]%29%32[Mg]%33%35%36([O]%37c%38c%39cc(cc%38S%38(=[O][Mg]%40%29%37([O]%29c%37c%38cc(cc%37S%37(=[O][Mg]%32%29([O]%23c%23c(S(=[O]%16)(=O)c%16c([O]%11%35)c(S%39(=[O]%33)=O)cc(c%16)C(C)(C)CC(C)(C)C)cc(cc%37%23)C(C)(C)CC(C)(C)C)([O]=C(c%11ccc(cc%11)C(=[O]%17)O%18)O%40)O6)=O)C(C)(C)CC(C)(C)C)[O]=C(O%36)c6ccc(C(=[O]%30)O%27)cc6)=O)C(C)(C)CC(C)(C)C)[O]=C(c6ccc(cc6)C(=[O]%34)O%10)O%26)cc5)(=[O]%24)=O)O%22)cc%12)O%31)=O)=O)O%21)O%25)=O)cc(C(C)(CC(C)(C)C)C)cc%28S(=[O]%15)(=O)c%14cc(c9)C(C)(C)CC(C)(C)C)O4)[O]=C(c4ccc(C(=[O]%13)O8)cc4)O%20)cc2)O%19)O1)C(C)(C)CC(C)(C)C)=O)=O)(=[O]3)=O)=O)O7 |
Title of publication | Synthetic Supercontainers Exhibit Distinct Solution versus Solid State Guest-Binding Behavior. |
Authors of publication | Dai, Feng-Rong; Sambasivam, Uma; Hammerstrom, Alex J.; Wang, Zhenqiang |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2014 |
Journal volume | 136 |
Journal issue | 20 |
Pages of publication | 7480 - 7491 |
a | 29.6397 ± 0.0016 Å |
b | 29.6397 ± 0.0016 Å |
c | 42.389 ± 0.004 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 37239 ± 5 Å3 |
Cell temperature | 100 ± 2 K |
Ambient diffraction temperature | 100 ± 2 K |
Number of distinct elements | 5 |
Space group number | 87 |
Hermann-Mauguin space group symbol | I 4/m |
Hall space group symbol | -I 4 |
Residual factor for all reflections | 0.1425 |
Residual factor for significantly intense reflections | 0.1341 |
Weighted residual factors for significantly intense reflections | 0.4214 |
Weighted residual factors for all reflections included in the refinement | 0.4411 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.095 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | No |
Has Fobs | No |
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The link is: https://www.crystallography.net/4121786.html
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