Information card for entry 7119810

Structure parameters

• Common name: PgC3, DMF, Mg
• Chemical name: C-propylpyrogallol[4]arene, dimethylforamide, magnesium
• Formula: C252 H240 Mg24 N4 O120
• Calculated formula: C252 H240 Mg24 N4 O120
• SMILES: c1c2c3c4c5c1C(c1cc6c7O[Mg]89([O]%10c7c1O[Mg]1%10([O]7c%10c%11c%12cc(c%10O1)C(c1cc%10c%13O[Mg]%14%15(Oc%16c%17cc(c%18c%16[O]%14[Mg](O3)([O]4[Mg]3(O5)([O]=CN(C)C)Oc1c%13[O]%153)O%18)C(c1cc3C(c4cc5c%13c%14c4O[Mg]4%15Oc%16c%18cc%19c%20c%16[O]4[Mg]4(O%20)(Oc%16c%20C(c%21cc%22c%23c%24c%21O[Mg]%21%25([O]%24[Mg]%24(O%23)[O]%23c%26c%27c%28cc(c%26O%24)C(c%24cc(C(c%26cc(c(c%29c%26O[Mg]7(O%11)[O]9%29)O8)C(c7cc(c8c9c7O[Mg]7%11(Oc%26c(C6CCC)cc6c%29O[Mg]%30([O]7c%26%29)([OH2])[O]7c%26c(O[Mg]7([O]9%11)(O8)[OH2])c(C(c7cc(C%19CCC)c(O%21)c8[O]%25[Mg]%23(Oc78)(O%27)[OH2])CCC)cc(c%26O%30)C(c7cc(c8c9c7O[Mg]7%11(Oc%19c(C6CCC)cc(c6c%19[O]7[Mg]7(O6)Oc1c1[O]7[Mg]([O]9%11)(O8)Oc31)C2CCC)[OH2])C%18CCC)CCC)[OH2])C%28CCC)CCC)CCC)c1c2c%24O[Mg]36[O]7c8c9c(C(c%11cc(C(c(c%20)c%18O[Mg]([O]4c%16%18)(O%13)([O]%14%15)[OH2])CCC)c4O[Mg]%13%14([O]%15c%16c(c(cc(c%16O%14)C5CCC)C%17CCC)O[Mg]5%15(Oc%14c(C%10CCC)cc(c%10O[Mg]%15([O]5c%14%10)([O]%13c4c%11O%15)[OH2])C(c4cc(c5c%10c4O[Mg]7(O9)([O]%10[Mg](O5)(O1)[O]26)[OH2])C%12CCC)CCC)[OH2])[OH2])CCC)cc(c8O3)C%22CCC)CCC)[O]=CN(C)C)CCC)[O]=CN(C)C)CCC)CCC)[OH2])CCC)[O]=CN(C)C)[OH2])CCC.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O.O
• Title of publication: Self-assembly of magnesium-seamed hexameric pyrogallol[4]arene nanocapsules.
• Authors of publication: Zhang, Chen; Patil, Rahul S.; Li, Tao; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 31
• Pages of publication: 4312 - 4314
• a: 28.2464 ± 0.0014 Å
• b: 35.3404 ± 0.0015 Å
• c: 21.6242 ± 0.001 Å
• α: 90°
• β: 118.889 ± 0.002°
• γ: 90°
• Cell volume: 18899.9 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.1615
• Residual factor for significantly intense reflections: 0.1374
• Weighted residual factors for significantly intense reflections: 0.4177
• Weighted residual factors for all reflections included in the refinement: 0.4657
• Goodness-of-fit parameter for all reflections included in the refinement: 2.159
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No