Information card for entry 4500452

Structure parameters

• Formula: C14 H16 Mg N2 O12
• Calculated formula: C14 H16 Mg N2 O12
• SMILES: C(=O)(O[Mg]([OH2])(OC(c1ccccc1N(=O)=O)=O)([OH2])([OH2])[OH2])c1ccccc1N(=O)=O
• 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: 5.2497 ± 0.0005 Å
• b: 7.6168 ± 0.0008 Å
• c: 11.7111 ± 0.0013 Å
• α: 81.763 ± 0.004°
• β: 78.428 ± 0.005°
• γ: 73.836 ± 0.005°
• Cell volume: 438.72 ± 0.08 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 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: 0.0487
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No