Information card for entry 7105742

Structure parameters

• Common name: di(tris(3,5-bis(methyl)benzoate)cyclotricatechylene)- aquo(dimethylformamide)tricopper(ii)-1,2-bis(4-pyridyl)ethylene- di(tris(3,5-bis(methyl)benzoate)cyclotricatechylene)- aquo(dimethylformamide)tricopper(ii) dimethylformamide clathrate
• Chemical name: di{tris[3,5-bis(methyl)benzoate]cyclotricatechylene}- aquo(dimethylformamide)tricopper(ii)-1,2-bis(4-pyridyl)ethylene- di{tris[3,5-bis(methyl)benzoate]cyclotricatechylene}- aquo(dimethylformamide)tricopper(ii) dimethylformamide clathrate
• Formula: C111 H94 Cu3 N4 O28
• Calculated formula: C111 H92 Cu3 N4 O28
• 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: 17.14 ± 0.004 Å
• b: 18.03 ± 0.004 Å
• c: 20.805 ± 0.005 Å
• α: 86.235 ± 0.012°
• β: 80.028 ± 0.012°
• γ: 64.703 ± 0.006°
• Cell volume: 5725 ± 2 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: 0.1077
• Residual factor for significantly intense reflections: 0.0808
• Weighted residual factors for significantly intense reflections: 0.2093
• Weighted residual factors for all reflections included in the refinement: 0.2289
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.6889 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No