Information card for entry 4506452

Structure parameters

• Formula: C14 H12 Ca2 N2 O11
• Calculated formula: C14 H12 Ca2 N2 O11
• Title of publication: Synthesis and Characterization of Two- and Three-Dimensional Calcium Coordination Polymers Built with Benzene-1,3,5-tricarboxylate and/or Pyrazine-2-carboxylate
• Authors of publication: Vakiti, Raj Kishore; Garabato, Brady D.; Schieber, Natalie P.; Rucks, Melinda J.; Cao, Yan; Webb, Cathleen; Maddox, Jeremy B.; Celestian, Aaron; Pan, Wei-Ping; Yan, Bangbo
• Journal of publication: Crystal Growth & Design
• Year of publication: 2012
• Journal volume: 12
• Journal issue: 8
• Pages of publication: 3937
• a: 8.9512 ± 0.0002 Å
• b: 12.9606 ± 0.0004 Å
• c: 14.406 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1671.28 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0498
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0606
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.93
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No