Information card for entry 4500454

Structure parameters

• Formula: C14 H16 N2 O12 Sr
• Calculated formula: C14 H16 N2 O12 Sr
• SMILES: [Sr]12([OH2])(OC(=O)c3ccccc3N(=O)=O)(OC(=O)c3ccccc3N(=O)=O)[OH2][Sr]([OH2]1)([OH2]2)([OH2])(OC(=O)c1ccccc1N(=O)=O)(OC(=O)c1ccccc1N(=O)=O)([OH2])([OH2])([OH2])
• Title of publication: Systematic Data Set for Structure−Property Investigations: Solubility and Solid-State Structure of Alkaline Earth Metal Salts of Benzoates
• Authors of publication: Arlin, Jean-Baptiste; Florence, Alastair J.; Johnston, Andrea; Kennedy, Alan R.; Miller, Gary J.; Patterson, Kirsty
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 4
• Pages of publication: 1318
• a: 4.0818 ± 0.0003 Å
• b: 31.856 ± 0.002 Å
• c: 6.8 ± 0.004 Å
• α: 90°
• β: 94.378 ± 0.003°
• γ: 90°
• Cell volume: 881.6 ± 0.5 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0976
• Residual factor for significantly intense reflections: 0.0721
• Weighted residual factors for significantly intense reflections: 0.1605
• Weighted residual factors for all reflections included in the refinement: 0.1727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.172
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No