Information card for entry 7105740

Structure parameters

• Common name: di(tris(3,5-bis(methyl)benzoate)cyclotricatechylene)- tris(dimethylformamide)tricopper(ii) dimethylformamide clathrate
• Chemical name: di{tris[3,5-bis(methyl)benzoate]cyclotricatechylene}- tris(dimethylformamide)tricopper(ii) dimethylformamide clathrate
• Formula: C111 H101 Cu3 N5 O29
• Calculated formula: C111 H101 Cu3 N5 O29
• 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: 12.0641 ± 0.0011 Å
• b: 18.8982 ± 0.0017 Å
• c: 22.467 ± 0.0019 Å
• α: 94.765 ± 0.004°
• β: 91.139 ± 0.004°
• γ: 92.562 ± 0.005°
• Cell volume: 5098 ± 0.8 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: 0.0422
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No