Information card for entry 4506023

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: 11.347 ± 0.007 Å
• b: 9.914 ± 0.004 Å
• c: 7.907 ± 0.004 Å
• α: 90°
• β: 104.489 ± 0.006°
• γ: 90°
• Cell volume: 861.2 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0414
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0977
• Weighted residual factors for all reflections included in the refinement: 0.1013
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No