Information card for entry 7022107

Structure parameters

• Formula: C37 H43 Cu4 N4 O11.5
• Calculated formula: C37 H28 Cu4 N4 O11.5
• SMILES: [Cu]123[N]4=Cc5c6[O]2[Cu]27([Cu]89([O]3c3c(C=[N]1CCC4)cccc3O8)Oc1cccc3C=[N]4[Cu]8([N](=Cc%10c(c(ccc%10)O7)[O]28)CCC4)[O]9c13)Oc6ccc5.CO.CO.CO
• Title of publication: Syntheses, structure, and magnetic properties of heteronuclear Cu(II)4Fe(III)4 cluster and Cu(II)8 bimetallacycles.
• Authors of publication: Hu, Kong-Qiu; Wu, Shu-Qi; An, Guang-Yu; Cui, Ai-Li; Kou, Hui-Zhong
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 4
• Pages of publication: 1102 - 1108
• a: 18.3819 ± 0.001 Å
• b: 43.1954 ± 0.0019 Å
• c: 9.8247 ± 0.0005 Å
• α: 90°
• β: 90.251 ± 0.002°
• γ: 90°
• Cell volume: 7800.9 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.187
• Residual factor for significantly intense reflections: 0.0812
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No