Information card for entry 7001739

Structure parameters

• Common name: Br,Br-cage
• Formula: C103 H80 Br9 Cl6 Cu6 N19 O2 P2
• Calculated formula: C103 H80 Br9 Cl6 Cu6 N19 O2 P2
• SMILES: n12c(c3ccccc3)c(Br)c(c3ccccc3)[n]1[Cu]13n4cc(Br)c[n]4[Cu]45n6cc(Br)c[n]6[Cu]([O]35)(n3cc(c[n]13)Br)[n]1n(c(c(Br)c1c1ccccc1)c1ccccc1)[Cu]13[n]5cc(Br)cn5[Cu]52[n]2cc(Br)cn2[Cu]([O]35)([n]2cc(cn12)Br)[n]1n4c(c(Br)c1c1ccccc1)c1ccccc1.P(c1ccccc1)(c1ccccc1)(=N[P+](c1ccccc1)(c1ccccc1)c1ccccc1)c1ccccc1.C(Cl)Cl.C(Cl)CCl.C(Cl)Cl
• Title of publication: Electronic structure and magnetic properties of a trigonal prismatic CuII6 cluster
• Authors of publication: Zueva, Ekaterina M.; Petrova, Maria M.; Herchel, Radovan; Trávníček, Zdeněk; Raptis, Raphael G.; Mathivathanan, Logesh; McGrady, John E.
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 30
• Pages of publication: 5924 - 5932
• a: 19.005 ± 0.003 Å
• b: 21.971 ± 0.003 Å
• c: 26.499 ± 0.004 Å
• α: 90°
• β: 92.503 ± 0.003°
• γ: 90°
• Cell volume: 11054 ± 3 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 8
• 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: 0.1137
• Residual factor for significantly intense reflections: 0.0507
• Weighted residual factors for significantly intense reflections: 0.1184
• Weighted residual factors for all reflections included in the refinement: 0.1491
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No