Information card for entry 4121366

Structure parameters

• Common name: R-Ga4-CZ
• Chemical name: toste73
• Formula: C444 H672 Ga4 K12 N24 O102
• Calculated formula: C228 H240 Ga4 N24 O48
• SMILES: c12c3ccc(c1O[Ga]145(Oc6c(O4)c(ccc6C(=O)N[C@H](C)C(C)(C)C)C(=O)Nc4c6cccc(NC(=O)c7c8c(c(cc7)C(=O)N[C@@H](C(C)(C)C)C)O[Ga]79%10(O8)Oc8c(ccc(c8O7)C(=O)N[C@H](C)C(C)(C)C)C(=O)Nc7c8cccc(NC(=O)c%11c%12c(c(cc%11)C(=O)N[C@@H](C(C)(C)C)C)O[Ga]%11%13(O%12)(Oc%12c(ccc(c%12O%11)C(=O)N[C@H](C)C(C)(C)C)C(=O)Nc%11c%12cccc(NC3=O)c%12ccc%11)Oc3c(ccc(c3O%13)C(=O)Nc3c%11cccc(NC(=O)c%12c%13O[Ga]%14%15(Oc%16c(ccc(c%16O%14)C(=O)N[C@@H](C(C)(C)C)C)C(=O)Nc%14cccc%16c%14cccc%16NC(=O)c%14ccc(C(=O)N[C@H](C)C(C)(C)C)c(O1)c%14O5)(Oc1c(ccc(c1O%15)C(=O)N[C@@H](C(C)(C)C)C)C(=O)Nc1cccc5c1cccc5NC(=O)c1ccc(c(O9)c1O%10)C(=O)N[C@H](C)C(C)(C)C)Oc%13c(cc%12)C(=O)N[C@@H](C(C)(C)C)C)c%11ccc3)C(=O)N[C@H](C)C(C)(C)C)c8ccc7)c6ccc4)O2)C(=O)N[C@@H](C(C)(C)C)C
• Title of publication: Chiral Amide Directed Assembly of a Diastereo- and Enantiopure Supramolecular Host and its Application to Enantioselective Catalysis of Neutral Substrates
• Authors of publication: Chen Zhao; Qing-Fu Sun; William M. Hart-Cooper; Antonio G. DiPasquale; F. Dean Toste; Robert G. Bergman; Kenneth N. Raymond
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 18802 - 18805
• a: 25.5125 ± 0.0013 Å
• b: 25.5125 ± 0.0013 Å
• c: 67.262 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 120°
• Cell volume: 37915 ± 4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 146
• Hermann-Mauguin space group symbol: R 3 :H
• Hall space group symbol: R 3
• Residual factor for all reflections: 0.0952
• Residual factor for significantly intense reflections: 0.0915
• Weighted residual factors for significantly intense reflections: 0.2541
• Weighted residual factors for all reflections included in the refinement: 0.2584
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No