Information card for entry 1549412

Structure parameters

• Chemical name: Poly[diaquabis(μ-hydrogen benzene-1,2,4-tricarboxylato)copper(II)disodium]
• Formula: C18 H16 Cu Na2 O16
• Calculated formula: C18 H16 Cu Na2 O16
• SMILES: [Cu]1OC(=O)c2c(ccc(c2)C(=O)O)C(=O)O[Cu](OC(=O)c2c(ccc(c2)C(=O)O)C(=O)O1)(OC(=O)c1c(ccc(c1)C(=O)O)C(=O)[O-])OC(=O)c1c(cc(cc1)C(=O)O)C(=O)[O-].[Na+].O.O.[Na+].O.O.[Na+].O.O.[Na+].O.O
• Title of publication: Poly[diaquabis(μ-hydrogen benzene-1,2,4-tricarboxylato)copper(II)disodium]: a novel 4,5,6-connected trinodal net
• Authors of publication: Yang, Annabeth P.; LaDuca, Robert L.
• Journal of publication: IUCrData
• Year of publication: 2018
• Journal volume: 3
• Journal issue: 5
• Pages of publication: x180676
• a: 6.9048 ± 0.0009 Å
• b: 7.0555 ± 0.0009 Å
• c: 11.8449 ± 0.0015 Å
• α: 105.071 ± 0.002°
• β: 93.073 ± 0.002°
• γ: 109.955 ± 0.002°
• Cell volume: 517.26 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0493
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0929
• Weighted residual factors for all reflections included in the refinement: 0.099
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes