Information card for entry 7120808

Structure parameters

• Common name: PgC3OH, Pro, DMF, Mg
• Chemical name: C-propan-3-ol pyrogallol[4]arene, Proline, dimethylformamide, magnesium
• Formula: C276 H258 Mg24 N8 O140
• Calculated formula: C276 H258 Mg24 N8 O140
• SMILES: c1c2c3c4c5c1C(CCCO)c1cc6c7O[Mg]89([OH2])[O]%10[Mg]%11%12Oc%13c%14C(CCCO)c%15cc%16C(CCCO)c%17cc%18C(CCCO)c%19cc(c%20c%21c%19O[Mg]%19%22%23Oc%24c%25cc(c%26c%24[O]%19[Mg](O3)([O]4[Mg](O%20)([O]%21%22)O5)O%26)C(CCCO)c3cc4c5O[Mg]%19%20[O]%21[Mg]%22(Oc3c5%21)[O]3c5c%21c(C(c%24cc(C6CCCO)c6O[Mg]%26%27[O]%28[Mg]%29([OH2])(Oc%24c6%28)Oc6c%24C(c%28cc(C(c%30cc%31C(c%32cc%33c%34c%35c%32O[Mg]%32%36Oc%37c%38cc%39c%40c%37[O]%36[Mg]%36%37(Oc%41c%42cc(c%43c%41[O]%36[Mg](O%34)([O]%35%32)O%43)C(c%32cc(c(O%27)c%27[O]%26[Mg]%26(Oc%32%27)[O]%29c6c(c(c%24)C%33CCCO)O%26)C(c6cc(c(O%12)c%10c6O9)C(c6cc(c9c%10c6O[Mg]6%12([O]%24[Mg]%26(Oc%16c%24c%15O6)([O]=CN(C)C)[O]6[Mg](Oc%15c(C%39CCCO)cc(c(O%26)c6%15)C(c6cc%15c%16O[Mg]%24%26(Oc%27c(C(c%29cc(C4CCCO)c4O[Mg]%32%33([O]%34c4c%29O[Mg]4%34Oc%29c(C%15CCCO)cc(c%15c%29[O]4[Mg]4(Oc%31c([O]%324)c%30O%33)(OC(=O)[C@@H]4CCC[NH2+]4)O%15)C%38CCCO)[OH2])CCCO)cc(c4c%27[O]%24[Mg]%15(Oc%18c%18[O]%15[Mg]%15(Oc%17%18)(Oc6c%16[O]%26%15)[O]=CN(C)C)(OC(=[O]%23)[C@@H]6CCC[NH2+]6)O4)C%25CCCO)[OH2])CCCO)([O]=C([C@@H]4CCC[NH2+]4)O%37)([O]%10%12)O9)[OH2])C%42CCCO)CCCO)CCCO)CCCO)O%40)CCCO)CCCO)c(O%19)c4[O]%20[Mg]3(O%21)([OH2])Oc%284)CCCO)CCCO)cc(c5O%22)C2CCCO)C(c(c%14)c2c%13[O]%11[Mg]3(Oc1c7[O]83)(OC([C@@H]1CCC[NH2+]1)=O)O2)CCCO.C(=O)([C@@H]1CCC[NH2+]1)[O-].O.O.O.O.O.O.O.O.O.O.O.C(=O)([C@@H]1CCC[NH2+]1)[O-].O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Novel Magnesium-Seamed Organic Nanocapsules with Hierarchical Structural Complexity
• Authors of publication: Zhang, Chen; Patil, Rahul S.; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Chem. Commun.
• Year of publication: 2017
• a: 28.8873 ± 0.0012 Å
• b: 35.5602 ± 0.0013 Å
• c: 21.8751 ± 0.0009 Å
• α: 90°
• β: 118.99 ± 0.002°
• γ: 90°
• Cell volume: 19655.4 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.1393
• Residual factor for significantly intense reflections: 0.1147
• Weighted residual factors for significantly intense reflections: 0.3166
• Weighted residual factors for all reflections included in the refinement: 0.3569
• Goodness-of-fit parameter for all reflections included in the refinement: 1.478
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No