Information card for entry 4344685

Structure parameters

• Formula: C108 H136 B4 Co5 N42
• Calculated formula: C108 H136 B4 Co5 N42
• SMILES: [BH]12n3[n](c(C)cc3C)[Co]34(n5c6cc(C)c(C)cc6[n]6[n]5[Co]5789n%10[n]3c3cc(C)c(cc3[n]%10[Co]3%10%11(n%12c%13cc(C)c(C)cc%13[n]([n]5%12)[Co]5%12(n%13c%14cc(C)c(C)cc%14[n]4[n]8%13)([n]4c8c([n](n94)[Co]496(n6c%13cc(C)c(C)cc%13[n]3[n]76)[n]3n([BH](n6[n]4c(C)cc6C)n4c(cc(C)[n]94)C)c(cc3C)C)cc(c(c8)C)C)[n]3n([BH](n4[n]5c(C)cc4C)n4c(cc(C)[n]%124)C)c(cc3C)C)[n]3n([BH](n4[n]%10c(C)cc4C)n4c(cc(C)[n]%114)C)c(cc3C)C)C)([n]3n1c(cc3C)C)[n]1c(C)cc(C)n21
• Title of publication: [Co5Tp*4(Me2bta)6]: A Highly Symmetrical Pentanuclear Kuratowski Complex Featuring Tris(pyrazolyl)borate and Benzotriazolate Ligands.
• Authors of publication: Werner, Tamas W.; Reschke, Stephan; Bunzen, Hana; von Nidda, Hans-Albrecht Krug; Deisenhofer, Joachim; Loidl, Alois; Volkmer, Dirk
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 3
• Pages of publication: 1053 - 1060
• a: 17.4852 ± 0.0006 Å
• b: 17.4852 ± 0.0006 Å
• c: 19.1052 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5841.1 ± 0.3 ų
• Cell temperature: 283 ± 2 K
• Ambient diffraction temperature: 283 ± 2 K
• Number of distinct elements: 5
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0457
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1085
• Goodness-of-fit parameter for all reflections included in the refinement: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No