Information card for entry 7102062

Structure parameters

• Formula: C60 H96 Cl8 N8 O16
• Calculated formula: C60 H96 Cl8 N8 O16
• SMILES: C(=O)(C(Cl)Cl)O.[C@H]1(CC(C)C)C(=O)N(C)[C@H]2C[C@H](CC2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]2C[C@H](CC2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]2C[C@H](CC2)C(=O)N[C@@H](CC(C)C)C(=O)N(C)[C@H]2C[C@H](CC2)C(=O)N1.C(=O)(C(Cl)Cl)O.C(=O)(C(Cl)Cl)O.C(=O)(C(Cl)Cl)O
• Title of publication: Large-diameter self-assembled dimers of alpha,gamma-cyclic peptides, with the nanotubular solid-state structure of cyclo-[(l-Leu-D-(Me)N-gamma-Acp)(4)-].4CHCl(2)COOH.
• Authors of publication: Brea, Roberto J; Castedo, Luis; Granja, Juan R
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2007
• Journal issue: 31
• Pages of publication: 3267 - 3269
• a: 23.6648 ± 0.0009 Å
• b: 23.6648 ± 0.0009 Å
• c: 16.5051 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9243.2 ± 0.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0901
• Residual factor for significantly intense reflections: 0.0736
• Weighted residual factors for significantly intense reflections: 0.2042
• Weighted residual factors for all reflections included in the refinement: 0.2194
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No