Information card for entry 7017249

Structure parameters

• Common name: ST1238
• Formula: C208 H288 Mn2 N10 Na4 O32
• Calculated formula: C208 H288 Mn2 N10 Na4 O32
• SMILES: [Mn]1234(Oc5c6Cc7cc(cc8Cc9cc(cc%10Cc%11cc(cc(c%11O)Cc%11cc(cc(Cc%12cc(cc%13Cc%14cc(cc(Cc%15cc(cc(Cc5cc(c6)C(C)(C)C)c%15O1)C(C)(C)C)c%14[OH][Na]15([OH]c%12%13)([O]6=C%12[O]%13[Mn]%14%15%16(Oc%17c%18cc(cc%17Cc%17cc(cc%19c%17[OH][Na]%17%20%13(Oc%13c(C%19)cc(cc%13Cc%13cc(cc(c%13O)Cc%13cc(cc(c%13O)Cc%13cc(cc%19c%13[OH][Na]%13%21([OH]c%22c(C%19)cc(cc%22Cc%19cc(cc(c%19O%14)C%18)C(C)(C)C)C(C)(C)C)([O]%12%15[Na]6([O]c9%10)([OH]c78)([O]3C(=[O]%17%13)[O]21)[O]%21=CN(C)C)[O]%16%20=CN(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]5=CN(C)C)C(C)(C)C)C(C)(C)C)[O]=CN(C)C)[O]4=CN(C)C)C(C)(C)C)C(C)(C)C)c%11O)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]=CN(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C.N(C=O)(C)C
• Title of publication: p-tert-Butylcalix[8]arene: A support for sodium and sodium-manganese clusters that exhibit interesting self-assembly properties.
• Authors of publication: McIntosh, Ruaraidh D.; Taylor, Stephanie M.; Sanz, Sergio; Beavers, Christine M.; Teat, Simon J.; Brechin, Euan K.; Dalgarno, Scott J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 45
• Pages of publication: 12265 - 12270
• a: 21.3476 ± 0.0007 Å
• b: 21.9552 ± 0.0007 Å
• c: 25.7882 ± 0.0008 Å
• α: 76.313 ± 0.002°
• β: 83.889 ± 0.002°
• γ: 89.016 ± 0.002°
• Cell volume: 11676.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1389
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2341
• Weighted residual factors for all reflections included in the refinement: 0.2543
• Goodness-of-fit parameter for all reflections included in the refinement: 1.504
• Diffraction radiation wavelength: 0.7749 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No