Information card for entry 8102219

Structure parameters

• Chemical name: disodium 1,2,4,5-tetrahydrogen-benzene-hexacarboxylate monohydrate
• Formula: C12 H6 Na2 O13
• Calculated formula: C12 H6 Na2 O13
• SMILES: C(=O)(c1c(c(c(C(=O)[O-])c(C(=O)O)c1C(=O)O)C(=O)O)C(=O)O)[O-].O.[Na+].[Na+]
• Title of publication: Crystal structure of disodium 1,2,4,5-tetrahydrogen-benzene-hexacarboxylate monohydrate, Na2(C12H4O12) · H2O
• Authors of publication: Chun-Xiang Wang; Zhi-Feng Li; Ping Wang
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 87
• a: 19.313 ± 0.005 Å
• b: 6.66 ± 0.0016 Å
• c: 11.199 ± 0.003 Å
• α: 90°
• β: 97.072 ± 0.004°
• γ: 90°
• Cell volume: 1429.5 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0407
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0922
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No