Information card for entry 7106488

Structure parameters

• Common name: hexaaquodi((+/-)-2,7,12-trimethoxy-3,8,13-tris(4-(5- pyrimidyl)benzoyl)-10,15-dihydro-5H- tribenzo(a,d,g)cyclononane)triscopper(ii) nitrate
• Chemical name: hexaaquodi[(+/-)-2,7,12-trimethoxy-3,8,13-tris[4- (5-pyrimidyl)benzoyl]-10,15-dihydro-5H- tribenzo[a,d,g]cyclononane]triscopper(II) nitrate
• Formula: C114 H96 Cu3 N18 O45
• Calculated formula: C114 H84 Cu3 N15 O33
• Title of publication: M3L2 metallo-cryptophanes: [2]catenane and simple cages
• Authors of publication: James J. Henkelis; Tanya K. Ronson; Lindsay P. Harding; Michaele J. Hardie
• Journal of publication: Chem.Commun.
• Year of publication: 2011
• Journal volume: 47
• Pages of publication: 6560
• a: 16.6949 ± 0.0007 Å
• b: 16.6949 ± 0.0007 Å
• c: 105.524 ± 0.009 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25471 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1041
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.31
• Weighted residual factors for all reflections included in the refinement: 0.3215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.402
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No