Information card for entry 4332878

Structure parameters

• Formula: C14 H6 Ca N2 O8
• Calculated formula: C14 H6 Ca N2 O7.5
• Title of publication: Complexes of Greatly Enhanced Thermodynamic Stability and Metal Ion Size-Based Selectivity, Formed by the Highly Preorganized Non-Macrocyclic Ligand 1,10-Phenanthroline-2,9-dicarboxylic Acid. A Thermodynamic and Crystallographic Study
• Authors of publication: Melton, Darren L.; VanDerveer, Donald G.; Hancock, Robert D.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9306 - 9314
• a: 44.007 ± 0.009 Å
• b: 18.945 ± 0.004 Å
• c: 7.2446 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6040 ± 2 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.1367
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.1937
• Weighted residual factors for all reflections included in the refinement: 0.2193
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No