Information card for entry 4029427

Structure parameters

• Formula: C66 H132 Cl6 N12 O39
• Calculated formula: C66 H132 Cl6 N12 O39
• Title of publication: Pseudopeptidic cages as receptors for N-protected dipeptides.
• Authors of publication: Faggi, Enrico; Moure, Alejandra; Bolte, Michael; Vicent, Cristian; Luis, Santiago V.; Alfonso, Ignacio
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2014
• Journal volume: 79
• Journal issue: 10
• Pages of publication: 4590 - 4601
• a: 13.685 ± 0.0007 Å
• b: 20.3904 ± 0.0014 Å
• c: 17.52 ± 0.001 Å
• α: 90°
• β: 105.773 ± 0.004°
• γ: 90°
• Cell volume: 4704.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.1278
• Residual factor for significantly intense reflections: 0.1158
• Weighted residual factors for significantly intense reflections: 0.32
• Weighted residual factors for all reflections included in the refinement: 0.3353
• Goodness-of-fit parameter for all reflections included in the refinement: 1.265
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No