Information card for entry 7011459

Structure parameters

• Formula: C56 H94 Cl10 Fe4 N10 O13.5
• Calculated formula: C56 H94 Cl10 Fe4 N10 O13.5
• Title of publication: Synthesis and structural characterisation of the novel iron helicate [Fe2(μ-L)4(μ-Cl)2][FeCl4]2 and metalla-macrocycle [Fe2(μ-L)2(THF)4Cl2][FeCl4]2{L =N,N'-di(n-butylcarbamoyl)pyridine-2,6-dicarboxamide}
• Authors of publication: Hayley A. Burkill; Ramón Vilar; Andrew J. P. White; David J. Williams
• Journal of publication: J. Chem. Soc., Dalton Trans.
• Year of publication: 2002
• Journal issue: 6
• Pages of publication: 837 - 839
• a: 10.1655 ± 0.0014 Å
• b: 18.797 ± 0.002 Å
• c: 22.468 ± 0.002 Å
• α: 90°
• β: 102.411 ± 0.01°
• γ: 90°
• Cell volume: 4192.9 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1923
• Residual factor for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections: 0.2342
• Weighted residual factors for significantly intense reflections: 0.1588
• Goodness-of-fit parameter for all reflections: 0.999
• Goodness-of-fit parameter for significantly intense reflections: 1.171
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No