Information card for entry 4026615

Structure parameters

• Common name: [AQ-PNA-Zn(H2O)6](ClO4)2.MeOH
• Formula: C58 H70 Cl2 N4 O32 Zn
• Calculated formula: C58 H70 Cl2 N4 O32 Zn
• SMILES: c12cccc3c1C(=O)c1c(C\3=N\c3ccc(N(=O)=O)cc3)cccc1OCCOCCOCCOCCO2.[OH2][Zn]([OH2])([OH2])([OH2])([OH2])[OH2].OC.[O-]Cl(=O)(=O)=O.c12cccc3c1C(=O)c1c(/C3=N/c3ccc(N(=O)=O)cc3)cccc1OCCOCCOCCOCCO2.OC.[O-]Cl(=O)(=O)=O
• Title of publication: Site-Selective Imination of an Anthracenone Sensor: Selective Fluorescence Detection of Barium(II)
• Authors of publication: Prem N. Basa; Arundhati Bhowmick; Mariah M. Schulz; Andrew G. Sykes
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 7866 - 7871
• a: 9.3014 ± 0.0008 Å
• b: 13.5621 ± 0.0012 Å
• c: 14.1567 ± 0.0012 Å
• α: 95.96 ± 0.001°
• β: 105.159 ± 0.001°
• γ: 107.333 ± 0.001°
• Cell volume: 1613.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0614
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1279
• Weighted residual factors for all reflections included in the refinement: 0.1365
• 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: Yes
• Has Fobs: No