Information card for entry 2237706

Structure parameters

• Chemical name: Poly[μ-aqua-aqua-μ~4~-naphthalene-1,8-dicarboxylato-barium]
• Formula: C12 H8 Ba O5
• Calculated formula: C12 H8 Ba O5
• SMILES: C(=O)(c1c2c(ccc1)cccc2C(=O)[O-])[O-].[Ba+2].O
• Title of publication: Poly[μ-aqua-aqua-μ~4~-naphthalene-1,8-dicarboxylato-barium]: a layer structure
• Authors of publication: Zhao, Dan; Li, Fei Fei; Liang, Peng; Ren, Jun-Ran; Qiu, Shen
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 4
• Pages of publication: m219 - m220
• a: 8.9643 ± 0.0011 Å
• b: 30.539 ± 0.006 Å
• c: 8.9625 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2453.6 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 73
• Hermann-Mauguin space group symbol: I b c a
• Hall space group symbol: -I 2b 2c
• Residual factor for all reflections: 0.0238
• Residual factor for significantly intense reflections: 0.0193
• Weighted residual factors for significantly intense reflections: 0.0419
• Weighted residual factors for all reflections included in the refinement: 0.0433
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes