Information card for entry 7015048

Structure parameters

• Formula: C65 H95 Cu12 N33 O53
• Calculated formula: C60 H66 Cu12 N33 O48
• SMILES: [Cu]12([O]=C3C(=[N]4[Cu]5(O[N]6[Cu]78(O[N]9[Cu](O4)([O]57)(ON(=[O]8)=O)[N]4[N]5[Cu]([O]=C4C=9C)(ON(=O)=O)([OH]C)[n]4ccccc4C=5)[N]4[N]5[Cu]([O]=C4C=6C)(ON(=O)=O)(ON(=O)=O)[n]4ccccc4C=5)([OH]C)[N]3[N]2=Cc2[n]1cccc2)C)(ON(=O)=O)[OH]C.[Cu]12([O]=C3C(=[N]4[Cu]5(O[N]6[Cu]7(O[N]8[Cu](O4)([O]57)[N]4[N]5[Cu]([O]=C4C=8C)(ON(=O)=O)([OH2])[n]4ccccc4C=5)([OH]C)[N]4[N]5[Cu]([O]=C4C=6C)(ON(=O)=O)([OH]C)[n]4ccccc4C=5)(ON(=O)=O)[N]3[N]2=Cc2[n]1cccc2)C)(ON(=O)=O)[OH]C
• Title of publication: Spin frustration in a Cu(II)3 triangle frustrated?
• Authors of publication: Anwar, Muhammad U.; Thompson, Laurence K.; Dawe, Louise N.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 7
• Pages of publication: 1437 - 1440
• a: 16.1537 ± 0.0017 Å
• b: 16.697 ± 0.0012 Å
• c: 23.612 ± 0.002 Å
• α: 70.172 ± 0.01°
• β: 82.242 ± 0.012°
• γ: 67.126 ± 0.009°
• Cell volume: 5519.9 ± 1 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.12
• Residual factor for significantly intense reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.3281
• Weighted residual factors for all reflections included in the refinement: 0.3498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.413
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No