Information card for entry 4305004

Structure parameters

• Formula: C32 H28 Cu3 N8 O15
• Calculated formula: C32 H28 Cu3 N8 O15
• SMILES: [Cu]12(Oc3ncc4[n]5[Cu]67(OC(=[O]1)c35)(OC4=O)OC(=O)c1[n]7c3c(O[Cu]4([O]=C3O6)([OH2])[n]3ccccc3c3[n]4cccc3)nc1)([OH2])[n]1ccccc1c1[n]2cccc1.O.O.O
• Title of publication: Hydrothermal Reaction of Cu(II)/Pyrazine-2,3,5-tricarboxylic acid and Characterization of the Copper(II) Complexes
• Authors of publication: Feng-Qin Wang; Wei-Hua Mu; Xiang-Jun Zheng; Li-Cun Li; De-Cai Fang; Lin-Pei Jin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 5225 - 5233
• a: 8.563 ± 0.004 Å
• b: 12.248 ± 0.005 Å
• c: 16.987 ± 0.007 Å
• α: 81.076 ± 0.007°
• β: 84.387 ± 0.007°
• γ: 85.82 ± 0.008°
• Cell volume: 1748.6 ± 1.3 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.1163
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.1234
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No