Information card for entry 7200764

Structure parameters

• Formula: C44 H80 Cl4 N8 O6
• Calculated formula: C44 H80 Cl4 N8 O6
• Title of publication: Crystal structures of the HCl salts of pseudopeptidic macrocycles display "knobs into holes" hydrophobic interactions between aliphatic side chains
• Authors of publication: Alfonso, Ignacio; Bolte, Michael; Bru, Miriam; Burguete, M. Isabel; Luis, Santiago V.
• Journal of publication: CrystEngComm
• Year of publication: 2009
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 735 - 738
• a: 26.413 ± 0.005 Å
• b: 7.1135 ± 0.001 Å
• c: 15.775 ± 0.003 Å
• α: 90°
• β: 96.299 ± 0.016°
• γ: 90°
• Cell volume: 2946.1 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 5
• Hermann-Mauguin space group symbol: C 1 2 1
• Hall space group symbol: C 2y
• Residual factor for all reflections: 0.2316
• Residual factor for significantly intense reflections: 0.142
• Weighted residual factors for significantly intense reflections: 0.3132
• Weighted residual factors for all reflections included in the refinement: 0.3527
• Goodness-of-fit parameter for all reflections included in the refinement: 1.234
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No