Information card for entry 4338015

Structure parameters

• Formula: C134 H134 Cu7 N24 O8
• Calculated formula: C134 H124 Cu7 N24 O8
• SMILES: c12ccccc1c1cc3[n]4n1[Cu]1(O2)Oc2c(cccc2)c2cc5n([n]12)[Cu]14[n]2c3cccc2c2[n]1n3[Cu]14[n]6n7c(cc6c6c(O1)cccc6)c1nc(ccc1)c1n6[n]8c(c1)c1ccccc1O[Cu]18n8c(c9c(cccc9)O1)cc1[n]8[Cu]86[n]6c1cccc6c1[n]8n6[Cu]89[O](c%10c(c6c1)cccc%10)[Cu]7([O]4c1c(c3c2)cccc1)[n]1n9c(c2c(O8)cccc2)cc1c1nc5ccc1.c1ccccn1.C([N+](CCCC)(CCCC)CCCC)CCC.c1ccccn1.C(CCC)[N+](CCCC)(CCCC)CCCC
• Title of publication: Linear or Cyclic Clusters of Cu(II) with a Hierarchical Relationship.
• Authors of publication: Craig, Gavin A.; Schütze, Mike; Aguilà, David; Roubeau, Olivier; Ribas-Ariño, Jordi; Vela, Sergi; Teat, Simon J.; Aromí, Guillem
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 7
• Pages of publication: 3290
• a: 18.4017 ± 0.0008 Å
• b: 32.334 ± 0.002 Å
• c: 11.8948 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7077.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.1204
• Residual factor for significantly intense reflections: 0.0946
• Weighted residual factors for significantly intense reflections: 0.2574
• Weighted residual factors for all reflections included in the refinement: 0.2823
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No