Information card for entry 4506451

Structure parameters

• Formula: C18 H30 Ca3 O24
• Calculated formula: C18 H30 Ca3 O24
• SMILES: c1(cc(cc(c1)C(=O)[O-])C(=O)[O-])C(=O)[O-].c1c(C(=O)[O-])cc(cc1C(=O)[O-])C(=O)[O-].[Ca+2].[Ca+2].O.O.O.O.O.O.[Ca+2].O.O.O.O.O.O
• 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: 6.7257 ± 0.0001 Å
• b: 20.8422 ± 0.0004 Å
• c: 20.1942 ± 0.0004 Å
• α: 90°
• β: 99.507 ± 0.001°
• γ: 90°
• Cell volume: 2791.91 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0625
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1029
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.947
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No