Information card for entry 4506020

Structure parameters

• Formula: C7 H5 Ca N O5
• Calculated formula: C7 H5 Ca N O5
• 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: 6.211 ± 0.001 Å
• b: 6.9005 ± 0.0009 Å
• c: 18.285 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 783.7 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0689
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.0514
• Weighted residual factors for all reflections included in the refinement: 0.0556
• Goodness-of-fit parameter for all reflections included in the refinement: 0.81
• Diffraction radiation wavelength: 0.71073 Å
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No