Information card for entry 7023411

Structure parameters

• Formula: C38 H42 Cu6 N8 O21
• Calculated formula: C38 H42 Cu6 N8 O21
• SMILES: [Cu]123([O]4[Cu]56[O]7[Cu]89([O]=C%10O[Cu]%11([OH2])([O]%12[Cu]%13%14[O]%15[Cu]([O]=C(O2)C[C@@H]%15C(=O)N%13c2[n]%11cccc2)([O]=C(O8)C[C@H]7C(=O)N5c2[n]3cccc2)([n]2c(N%14C(=O)[C@H]%12C%10)cccc2)[OH2])[O]=C(O1)C[C@H]4C(=O)N6c1[n]9cccc1)[OH]C)[OH2].OC
• Title of publication: Synthesis, structural and magnetic characterisation of iron(II/III), cobalt(II) and copper(II) cluster complexes of the polytopic ligand: N-(2-pyridyl)-3-carboxypropanamide.
• Authors of publication: Russell, Mark E.; Hawes, Chris S.; Ferguson, Alan; Polson, Matthew I. J.; Chilton, Nicholas F.; Moubaraki, Boujemaa; Murray, Keith S.; Kruger, Paul E.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13576 - 13583
• a: 41.7229 ± 0.0008 Å
• b: 13.7165 ± 0.0003 Å
• c: 15.3592 ± 0.0003 Å
• α: 90°
• β: 91.5503 ± 0.0018°
• γ: 90°
• Cell volume: 8786.7 ± 0.3 ų
• Cell temperature: 120.01 ± 0.1 K
• Ambient diffraction temperature: 120.01 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0413
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0881
• Weighted residual factors for all reflections included in the refinement: 0.094
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No