Information card for entry 7105741

Structure parameters

• Common name: di(Tris(3,5-bis(methyl)benzoate)cyclotricatechylene)- tris(diethylformamide)tricopper(ii) diethylformamide clathrate
• Chemical name: di{Tris[3,5-bis(methyl)benzoate]cyclotricatechylene}- tris(diethylformamide)tricopper(ii) diethylformamide clathrate
• Formula: C116 H110 Cu3 N4 O28
• Calculated formula: C116 H110 Cu3 N4 O28
• SMILES: [Cu]123([O]=C4O[Cu]56([O]=C7O[Cu]8([O]=C(O1)c1cc9COc%10c%11OCc%12cc4cc(COc4c%13OCc%14cc7cc(COc7c(OCc(c1)c9)cc1Cc(c(Cc(c(Cc1c7)c%13)c4)c%11)c%10)c%14)c%12)(OC(=[O]5)c1cc4COc5c7OCc9cc(cc(COc%10c%11OCc%12cc(cc(COc%13c(OCc(c1)c4)cc1Cc(c(Cc(c(Cc1c%13)c%11)c%10)c7)c5)c%12)C(O8)=[O]2)c9)C(O3)=[O]6)[O]=CN(CC)CC)[O]=CN(CC)CC)[O]=CN(CC)CC.O=CN(CC)CC
• Title of publication: Bow-tie metallo-cryptophanes from a carboxylate derived cavitand
• Authors of publication: Tanya Ronson; Harriott Nowell; Aleema Westcott; Michaele Hardie
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 176
• a: 16.129 ± 0.003 Å
• b: 17.52 ± 0.003 Å
• c: 19.048 ± 0.003 Å
• α: 88.52 ± 0.01°
• β: 83.42 ± 0.01°
• γ: 88.02 ± 0.01°
• Cell volume: 5342.6 ± 1.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2123
• Residual factor for significantly intense reflections: 0.1666
• Weighted residual factors for significantly intense reflections: 0.3584
• Weighted residual factors for all reflections included in the refinement: 0.4079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.143
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No