Information card for entry 7004178

Structure parameters

• Chemical name: [tetraaqua-bis(dihydrogen-benzene-1,2,3- tricarboxylato-κO'')cadmium(II)] dihydrate
• Formula: C18 H22 Cd O18
• Calculated formula: C18 H22 Cd O18
• SMILES: [Cd]([OH2])(OC(=O)c1c(cccc1C(=O)O)C(=O)O)([OH2])([OH2])([OH2])OC(=O)c1c(cccc1C(=O)O)C(=O)O.O.O
• Title of publication: 2∞[Cu2(μ5-btb)(μ-OH)(μ-H2O)]: a two-dimensional coordination polymer built from ferromagnetically coupled Cu2 units (btb = benzene-1,2,3-tricarboxylate)
• Authors of publication: Habib, Hesham A.; Sanchiz, Joaquin; Janiak, Christoph
• Journal of publication: Dalton Transactions
• Year of publication: 2008
• Journal issue: 36
• Pages of publication: 4877 - 4884
• a: 29.6359 ± 0.0006 Å
• b: 6.5873 ± 0.0001 Å
• c: 11.7026 ± 0.0002 Å
• α: 90°
• β: 95.654 ± 0.002°
• γ: 90°
• Cell volume: 2273.47 ± 0.07 ų
• Cell temperature: 203 ± 2 K
• Ambient diffraction temperature: 203 ± 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: 0.0282
• Residual factor for significantly intense reflections: 0.0246
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0636
• Goodness-of-fit parameter for all reflections included in the refinement: 1.101
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No