Information card for entry 4500456

Structure parameters

• Formula: C14 H13 Ca N2 O6.5
• Calculated formula: C14 H13 Ca N2 O6.5
• 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: 14.9499 ± 0.0006 Å
• b: 8.8062 ± 0.0004 Å
• c: 22.3285 ± 0.0009 Å
• α: 90°
• β: 104.359 ± 0.003°
• γ: 90°
• Cell volume: 2847.8 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1066
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0807
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No