Information card for entry 8102240

Structure parameters

• Chemical name: hexakis(μ~2~-aqua)-diaqua-disodium(I) copper(II) bis(μ~2~-dihydrogen-1,2,4,5-benzenetetracarboxylate-O,O') dihydrate
• Formula: C20 H28 Cu Na2 O26
• Calculated formula: C20 H28 Cu Na2 O26
• SMILES: c1c(c(cc(c1C(=O)O)C(=O)[O-])C(=O)[O-])C(O)=O.[Na+].O=C(c1cc(c(cc1C(=O)[O-])C(=O)[O-])C(=O)O)O.O.[OH2][Cu]([OH2])([OH2])([OH2])([OH2])[OH2].[Na+].O.O.O
• Title of publication: Crystal structure of catena-(hexakis(m2-aqua)-diaqua-disodium(I) copper(II) bis(m2-dihydrogen-1,2,4,5-benzenetetracarboxylate-O,O¢)) dihydrate, Na2Cu(H2O)8(C10H4O8)2 · 2H2O
• Authors of publication: Zhong-Xiang Du; Jun-Xia Li; Jian-Hua Qin
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2008
• Journal volume: 223
• Journal issue: 1
• Pages of publication: 105
• a: 7.3555 ± 0.0008 Å
• b: 20.271 ± 0.002 Å
• c: 10.464 ± 0.0012 Å
• α: 90°
• β: 104.489 ± 0.001°
• γ: 90°
• Cell volume: 1510.6 ± 0.3 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0248
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0712
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No