Information card for entry 4506024

Structure parameters

• Formula: C33 H37 Ca3 N7 O16
• Calculated formula: C33 H37 Ca3 N7 O16
• 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: 12.0501 ± 0.0003 Å
• b: 13.9638 ± 0.0003 Å
• c: 14.7073 ± 0.0003 Å
• α: 98.257 ± 0.002°
• β: 111.863 ± 0.002°
• γ: 107.785 ± 0.002°
• Cell volume: 2092.18 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0499
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1294
• Weighted residual factors for all reflections included in the refinement: 0.1357
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No