Information card for entry 7229033

Structure parameters

• Formula: C48 H42 Cu2 N14 O15
• Calculated formula: C48 H42 Cu2 N14 O15
• SMILES: [Cu]123([n]4ccccc4C(=O)N1C(=O)c1[n]2cccc1)[n]1ccccc1c1[n]3c(c2ncccc2)c2[n]([Cu]34([n]5c2cccc5)[n]2c(C(=O)N3C(=O)c3[n]4cccc3)cccc2)c1c1ncccc1.O.O.O.O.O.O=N(=O)[O-].O=N(=O)[O-]
• Title of publication: Study of the complex formation between the [Cu(bpca)]+ secondary building unit and the aromatic N donors 2,3,5,6-tetra(2-pyridyl)pyrazine (tppz) and 1,3-bis(4-pyridyl)propane (bpp)
• Authors of publication: Ribeiro, Eloisa O.; de Campos, Nathália R.; Doriguetto, Antônio C.; Barros, Wdeson P.; Ribeiro, Marcos A.; De Paula, Elgte E. B.; Stumpf, Humberto O.; Lloret, Francesc; Julve, Miguel; Marinho, Maria V.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 22.185 ± 0.004 Å
• b: 18.725 ± 0.004 Å
• c: 23.73 ± 0.005 Å
• α: 90°
• β: 102.68 ± 0.03°
• γ: 90°
• Cell volume: 9617 ± 4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0665
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.0834
• Weighted residual factors for all reflections included in the refinement: 0.0915
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No