Information card for entry 7106489

Structure parameters

• Common name: di((+/-)-2,7,12-trimethoxy-3,8,13-tris(4-(5- pyrimidyl)benzoyl)-10,15-dihydro-5H- tribenzo(a,d,g)cyclononane)trissilver(i) tetrafluoroborate
• Chemical name: di[(+/-)-2,7,12-trimethoxy-3,8,13-tris[4- (5-pyrimidyl)benzoyl]-10,15-dihydro-5H- tribenzo[a,d,g]cyclononane]trissilver(I) tetrafluoroborate
• Formula: C114 H84 Ag3 B3 F12 N12 O18
• Calculated formula: C114 H84 Ag3 N12 O18
• SMILES: C1(=O)c2ccc(cc2)c2c[n]([Ag][n]3cc(c4ccc(C(=O)Oc5c(cc6Cc7c8Cc9c(Cc6c5)cc(c(c9)OC(=O)c5ccc(cc5)c5c[n]([Ag][n]6cc(c9ccc(C(=O)Oc%10c(cc%11Cc%12c(Cc%13c(Cc%11c%10)cc(OC)c(c%13)O1)cc(c(c%12)OC(=O)c1ccc(cc1)c1c[n]([Ag][n]%10cc(c%11ccc(C(=O)Oc(c(c8)OC)c7)cc%11)cnc%10)cnc1)OC)OC)cc9)cnc6)cnc5)OC)OC)cc4)cnc3)cnc2
• 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: 16.5503 ± 0.0008 Å
• b: 16.5503 ± 0.0008 Å
• c: 106.295 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 25215 ± 3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1206
• Residual factor for significantly intense reflections: 0.1113
• Weighted residual factors for significantly intense reflections: 0.3161
• Weighted residual factors for all reflections included in the refinement: 0.326
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No