Information card for entry 7203232

Structure parameters

• Formula: C20 H28 Na2 Ni O26
• Calculated formula: C20 H28 Na2 Ni O26
• SMILES: [Na]123OC(=O)c4c(C(=O)O)cc(C(=O)O)c(c4)C(=O)O[Na]([OH2]2)([OH2]3)OC(=O)c2c(C(=O)O)cc(C(=O)O)c(c2)C(=O)O1.[OH2][Ni]([OH2])([OH2])([OH2])([OH2])[OH2].O.O
• Title of publication: Influence of the presence of divalent first-row transition metal ions on the structure of sodium(<small>I</small>) salts of 1,2,3,4-benzenetetracarboxylic acid (H<small>₄</small>bta)
• Authors of publication: Oscar Fabelo; Laura Cañadillas-Delgado; Jorge Pasán; Catalina Ruiz-Pérez; Miguel Julve
• Journal of publication: CrystEngComm
• Year of publication: 2006
• Journal volume: 8
• Journal issue: 4
• Pages of publication: 338
• a: 7.2862 ± 0.0004 Å
• b: 20.1165 ± 0.0007 Å
• c: 10.4032 ± 0.0003 Å
• α: 90°
• β: 103.366 ± 0.009°
• γ: 90°
• Cell volume: 1483.52 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0812
• Weighted residual factors for all reflections included in the refinement: 0.0851
• Goodness-of-fit parameter for all reflections included in the refinement: 1.125
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No