Information card for entry 7115740

Structure parameters

• Formula: C62 H44 Al2 N4 O16
• Calculated formula: C62 H38 Al2 N4 O16
• 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: 11.8503 ± 0.0005 Å
• b: 12.3444 ± 0.0005 Å
• c: 14.6936 ± 0.0006 Å
• α: 104.263 ± 0.003°
• β: 90.576 ± 0.003°
• γ: 105.922 ± 0.003°
• Cell volume: 1996.31 ± 0.15 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: 0.0728
• Residual factor for significantly intense reflections: 0.066
• Weighted residual factors for all reflections: 0.0842
• Weighted residual factors for significantly intense reflections: 0.0808
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0742
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No