Information card for entry 2013722

Structure parameters

• Chemical name: pentaaqua[benzene-1,2,4,5-tetracarboxylate(2-)]barium(II)
• Formula: C10 H14 Ba O13
• Calculated formula: C10 H14 Ba O13
• SMILES: c1(c(cc(c(c1)C(=O)O)C(=O)[O-])C(=O)O)C(=O)[O-].[Ba]([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Group 2 metal salts of pyromellitic acid: [Mg(H~2~O)~6~](C~10~H~4~O~8~) and [Ba(C~10~H~4~O~8~)(H~2~O)~5~]
• Authors of publication: Dale, Sophie H.; Elsegood, Mark R. J.; Kainth, Sarita
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 12
• Pages of publication: m505 - m508
• a: 6.6497 ± 0.0004 Å
• b: 19.1205 ± 0.001 Å
• c: 6.6971 ± 0.0004 Å
• α: 90°
• β: 116.865 ± 0.002°
• γ: 90°
• Cell volume: 759.61 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 11
• Hermann-Mauguin space group symbol: P 1 21/m 1
• Hall space group symbol: -P 2yb
• Residual factor for all reflections: 0.0164
• Residual factor for significantly intense reflections: 0.015
• Weighted residual factors for significantly intense reflections: 0.0326
• Weighted residual factors for all reflections included in the refinement: 0.0331
• Goodness-of-fit parameter for all reflections included in the refinement: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes