Information card for entry 4506025

Structure parameters

• Formula: C7 H7 Ca N O6
• Calculated formula: C7 H7 Ca N O6
• Title of publication: Effect of Ligand Structural Isomerism in Formation of Calcium Coordination Networks
• Authors of publication: Plonka, Anna M.; Banerjee, Debasis; Parise, John B.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 5
• Pages of publication: 2460
• a: 10.2526 ± 0.0003 Å
• b: 12.6758 ± 0.0003 Å
• c: 7.5294 ± 0.0003 Å
• α: 90°
• β: 106.324 ± 0.004°
• γ: 90°
• Cell volume: 939.07 ± 0.05 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0451
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1228
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No