Information card for entry 4326871

Structure parameters

• Formula: C112 H196 Cu2 N8 O18
• Calculated formula: C112 H196 Cu2 N8 O18
• SMILES: C1(=O)C(=O)O[Cu]23N1c1ccc(cc1)C#Cc1ccc(N4C(=O)C(=O)O[Cu]54N(C(=O)C(=O)O5)c4ccc(cc4)C#Cc4ccc(N2C(=O)C(=O)O3)cc4)cc1.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O(CC)CC.OC.OC.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC.O(CC)CC.OC.OC
• Title of publication: Very Long-Distance Magnetic Coupling in a Dicopper(II) Metallacyclophane with Extended π-Conjugated Diphenylethyne Bridges
• Authors of publication: María Castellano; Francisco R. Fortea-Pérez; Salah-Eddine Stiriba; Miguel Julve; Francesc Lloret; Donatella Armentano; Giovanni De Munno; Rafael Ruiz-Garci; Joan Cano
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 11279 - 11281
• a: 15.261 ± 0.002 Å
• b: 25.691 ± 0.004 Å
• c: 17.279 ± 0.003 Å
• α: 90°
• β: 116.18 ± 0.006°
• γ: 90°
• Cell volume: 6079.6 ± 1.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0836
• Residual factor for significantly intense reflections: 0.074
• Weighted residual factors for significantly intense reflections: 0.2073
• Weighted residual factors for all reflections included in the refinement: 0.222
• Goodness-of-fit parameter for all reflections included in the refinement: 1.175
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No