Information card for entry 7115742

Structure parameters

• Formula: C40 H54 Al2 N6 O20
• Calculated formula: C40 H54 Al2 N6 O20
• SMILES: c12ccccc1C=[N]1c3cc4c([N]5=Cc6c(cccc6)O[Al]65([N]4=Cc4ccccc4O6)([OH2])[OH2])cc3[N]3=Cc4ccccc4O[Al]13(O2)([OH2])[OH2].N(=O)(=O)[O-].OC.CO.OC.N(=O)(=O)[O-].OC.OC.CO
• Title of publication: Supramolecular control over recognition and efficient detection of picric acid
• Authors of publication: Virginie Bereau; Carine Duhayon; Jean-Pascal Sutter
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 12061
• a: 9.3142 ± 0.0015 Å
• b: 11.313 ± 0.0017 Å
• c: 11.6842 ± 0.0019 Å
• α: 74.397 ± 0.007°
• β: 88.276 ± 0.007°
• γ: 70.465 ± 0.006°
• Cell volume: 1115.1 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1132
• Residual factor for significantly intense reflections: 0.0643
• Weighted residual factors for all reflections: 0.1191
• Weighted residual factors for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1292
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No