Information card for entry 4501111

Structure parameters

• Formula: C14 H22 Ca N2 O10
• Calculated formula: C14 H22 Ca N2 O10
• Title of publication: Influence of Metal Ion on Structural Motif in Coordination Polymers of the Pseudopeptidic Ligand Terephthaloyl-bis-beta-alaninate
• Authors of publication: Morrison, Christine N.; Powell, Annie K.; Kostakis, George E.
• Journal of publication: Crystal Growth & Design
• Year of publication: 2011
• Journal volume: 11
• Journal issue: 8
• Pages of publication: 3653
• a: 6.4339 ± 0.0005 Å
• b: 27.667 ± 0.003 Å
• c: 9.9155 ± 0.001 Å
• α: 90°
• β: 90.12 ± 0.007°
• γ: 90°
• Cell volume: 1765 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0432
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0609
• Goodness-of-fit parameter for all reflections included in the refinement: 0.976
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No