Information card for entry 7104389

Structure parameters

• Formula: C50 H42 Cl12 N6 O9
• Calculated formula: C46 H36 N6 O9
• SMILES: c12cccc(C(=O)NCC34c5ccccc5C(c5ccccc35)(CNC(=O)c3cccc(C(=O)NCC56c7ccccc7C(c7ccccc57)(CNC1=O)OO6)n3)OO4)n2.O
• Title of publication: Cycloaddition to an anthracene-derived macrocyclic receptor with supramolecular control of regioselectivity.
• Authors of publication: Gassensmith, Jeremiah J; Baumes, Jeffrey M; Eberhard, Jens; Smith, Bradley D
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 18
• Pages of publication: 2517 - 2519
• a: 17.4237 ± 0.0013 Å
• b: 18.9917 ± 0.0014 Å
• c: 17.0898 ± 0.0012 Å
• α: 90°
• β: 102.159 ± 0.003°
• γ: 90°
• Cell volume: 5528.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0649
• Weighted residual factors for significantly intense reflections: 0.1833
• Weighted residual factors for all reflections included in the refinement: 0.1908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No