Information card for entry 4106425

Structure parameters

• Formula: C36 H39.5 N6.5 O4
• Calculated formula: C36 H39.5 N6.5 O4
• SMILES: O=C(Nc1ccc(cc1)Cc1ccc(NC(=O)c2nc(ccc2)C(=O)N(CC)CC)cc1)c1nc(ccc1)C(=O)N(CC)CC.N#CC
• Title of publication: Rational Design of a Ternary Supramolecular System: Self-Assembly of Pentanuclear Lanthanide Helicates
• Authors of publication: Badr El Aroussi; Soumaila Zebret; Céline Besnard; Philippe Perrottet; Josef Hamacek
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 10764 - 10767
• a: 11.095 ± 0.002 Å
• b: 17.5 ± 0.004 Å
• c: 19.417 ± 0.004 Å
• α: 65.38 ± 0.03°
• β: 75.41 ± 0.03°
• γ: 81.08 ± 0.03°
• Cell volume: 3311.4 ± 1.5 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0631
• Residual factor for significantly intense reflections: 0.0485
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.1205
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No