Information card for entry 4323097

Structure parameters

• Formula: C87 H68 Cl4 Cu4 Fe4 N8 O29
• Calculated formula: C87 H80 Cl4 Cu4 Fe4 N8 O29
• SMILES: [Fe]12345678([c]9(C%10=[O][Cu]%11(OC(=[O][Cu]%12([n]%13c(c%14[n]%12cccc%14)cccc%13)(O%10)[OH]C)[c]%10%12[Fe]%13%14%15%16%17%18%19([cH]%10[cH]%13[cH]%14[cH]%12%15)[cH]%10[cH]%19[cH]%18[cH]%17[cH]%16%10)([n]%10ccccc%10c%10[n]%11cccc%10)OCl(=O)(=O)=O)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.[Fe]12345678([c]9(C%10=[O][Cu]%11([O]=C([c]%12%13[Fe]%14%15%16%17%18%19%20([cH]%12[cH]%14[cH]%15[cH]%13%16)[cH]%12[cH]%17[cH]%18[cH]%19[cH]%20%12)O[Cu]%13(O%10)([n]%10ccccc%10c%10[n]%13cccc%10)[OH]C)([n]%10ccccc%10c%10[n]%11cccc%10)[OH]C)[cH]1[cH]2[cH]3[cH]49)[cH]1[cH]5[cH]6[cH]7[cH]81.Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].Cl(=O)(=O)(=O)[O-].O.O
• Title of publication: Synthesis, Structure, and Properties of a Tetrametallic Ferrocenecarboxylato-Bridged Copper(II) Complex
• Authors of publication: Ramon Costa; Concepción López; Elies Molins; Enric Espinosa
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 5686 - 5689
• a: 11.978 ± 0.003 Å
• b: 19.563 ± 0.004 Å
• c: 21.06 ± 0.006 Å
• α: 106.06 ± 0.02°
• β: 102.35 ± 0.02°
• γ: 90.55 ± 0.02°
• Cell volume: 4620 ± 2 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1944
• Residual factor for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections: 0.2294
• Weighted residual factors for significantly intense reflections: 0.1956
• Goodness-of-fit parameter for all reflections: 0.968
• Goodness-of-fit parameter for significantly intense reflections: 1.214
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No