Information card for entry 4132996

Structure parameters

• Formula: C288 H312 Cl8 Mn24 O102
• Calculated formula: C288 H312 Cl8 Mn24 O102
• SMILES: c1c2c3c4c5c1[C@H](c1cc6c7O[Mn]89([O]%10c7c1O[Mn]1%10([OH2])([OH2])Oc7c%10cc%11c%12c7[O]1[Mn]1([O]9c7c(c9[C@@H](c%13cc%14[C@@H](c%15cc%16[C@@H](c%17cc(c%18c%19c%17O[Mn]%17%20([O]%19[Mn]%19(O%18)(Oc%18c([C@H]%11CCCCC)cc%11c%21O[Mn]%22([O]%19c%18%21)(Oc%18c%19[C@H](c%21cc%23[C@H](c%24cc%25[C@H](c%26cc(c%27c%28c%26O[Mn]%26%29([O]%30c%31c(c%32[C@@H](c%33cc%34[C@@H](c%35cc%36[C@@H](c%37cc(c%38c%39c%37O[Mn]%37%40([O]%39[Mn]%39(O%38)(Oc%25c%25[O]%39[Mn]%38(Oc%24%25)(Oc%24c%25[C@H](c%39cc%41[C@H](c%42cc([C@H](c%43cc(c%44c%45c%43O[Mn]%43%46([O]%47c%48c(c([C@@H](c%49cc([C@@H]6CCCCC)c6O[Mn]%50%51([O]%52c6c%49O[Mn]6%52(Oc%34c%34[O]6[Mn]6(Oc%14c([O]%506)c%13O%51)(Oc%33%34)Cl)Cl)(Cl)Cl)CCCCC)cc(c%48O%43)[C@H]2CCCCC)O[Mn]2%47([O]6c(c%36O[Mn]6(O%44)([OH2])[O]%45%46)c%35O2)[OH2])[OH2])[C@H](c(c%25)c(c%24[O]%37%38)O%40)CCCCC)CCCCC)c2O[Mn]6(O3)([O]4[Mn]3(O5)([OH2])([OH2])[O]4c5c(c([C@H](c%13cc([C@H]%11CCCCC)c%11O[Mn]%14%24([O]%25c(c%23O[Mn]%23%25([O]%25c(c%41O[Mn]%33%25([O]%14c%11c%13O%33)Cl)c%39O%23)Cl)c%21O%24)Cl)CCCCC)cc(c5O3)[C@@H]%10CCCCC)O[Mn]34([O]6c2c%42O3)[OH2])[OH2])CCCCC)CCCCC)[OH2])[OH2])[OH2])[C@@H](c(c%32)c%31O%26)CCCCC)CCCCC)CCCCC)CCCCC)O[Mn]2%30([O]3c(c%16O[Mn]3(O%27)([OH2])[O]%28%29)c%15O2)[OH2])[OH2])[C@H](c(c%19)c(c%18[O]%17%22)O%20)CCCCC)CCCCC)CCCCC)CCCCC)[OH2])[OH2])[OH2])[C@@H](c(c9)c7O1)CCCCC)CCCCC)CCCCC)CCCCC)O8)(O%12)[OH2])[OH2])CCCCC.O.O.O.O.[Cl-].O.O.O.O.O.O
• Title of publication: Oxidation State Distributions Provide Insight into Parameters Directing the Assembly of Metal-Organic Nanocapsules.
• Authors of publication: Rathnayake, Asanka S.; Fraser, Hector W. L.; Brechin, Euan K.; Dalgarno, Scott J.; Baumeister, Jakob E.; Rungthanaphatsophon, Pokpong; Walensky, Justin R.; Barnes, Charles L.; Atwood, Jerry L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 40
• Pages of publication: 13022 - 13027
• a: 42.319 ± 0.0008 Å
• b: 42.319 ± 0.0008 Å
• c: 43.0661 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 66794 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 167
• Hermann-Mauguin space group symbol: R -3 c :H
• Hall space group symbol: -R 3 2"c
• Residual factor for all reflections: 0.2219
• Residual factor for significantly intense reflections: 0.1329
• Weighted residual factors for significantly intense reflections: 0.348
• Weighted residual factors for all reflections included in the refinement: 0.4024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.238
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No