Information card for entry 4026614

Structure parameters

• Common name: [AQ-PNA-Ca](ClO4)2.CH2Cl2
• Formula: C29 H28 Ca Cl4 N2 O16
• Calculated formula: C29 H28 Ca Cl4 N2 O16
• 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: 8.1074 ± 0.0007 Å
• b: 14.536 ± 0.0012 Å
• c: 14.9857 ± 0.0013 Å
• α: 102.455 ± 0.001°
• β: 90.541 ± 0.001°
• γ: 104.692 ± 0.001°
• Cell volume: 1664.3 ± 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: 0.1051
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.1751
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No