Information card for entry 2227758

Structure parameters

• Chemical name: <i>catena</i>-Poly[[[dipyridinecopper(II)]-μ-2,3,5,6-tetramethylbenzene- 1,4-dicarboxylato] monohydrate]
• Formula: C22 H24 Cu N2 O5
• Calculated formula: C22 H24 Cu N2 O5
• SMILES: [Cu]1([n]2ccccc2)([n]2ccccc2)[O]=C(O1)c1c(C)c(C)c(c(c1C)C)C1=[O][Cu]2(O1)([n]1ccccc1)([n]1ccccc1)[O]=C(O2)c1c(C)c(c(C(=O)[O-])c(C)c1C)C.O.O
• Title of publication: <i>catena</i>-Poly[[[dipyridinecopper(II)]-μ-2,3,5,6-tetramethylbenzene-1,4-dicarboxylato] monohydrate]
• Authors of publication: Hu, Xiaoqin
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 10
• Pages of publication: m1301
• a: 13.328 ± 0.0008 Å
• b: 17.1434 ± 0.0011 Å
• c: 10.739 ± 0.0007 Å
• α: 90°
• β: 108.481 ± 0.001°
• γ: 90°
• Cell volume: 2327.2 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0339
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0831
• Weighted residual factors for all reflections included in the refinement: 0.0863
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes