Information card for entry 4109280

Structure parameters

• Formula: C82 H102 Cl5 Fe2 N5 O7
• Calculated formula: C82 H102 Cl5 Fe2 N5 O7
• Title of publication: Iron(III) Complex of a Crown Ether-Porphyrin Conjugate and Reversible Binding of Superoxide to Its Iron(II) Form
• Authors of publication: Katharina Dürr; Brendan P. Macpherson; Ralf Warratz; Frank Hampel; Felix Tuczek; Matthias Helmreich; Norbert Jux; Ivana Ivanović-Burmazović
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2007
• Journal volume: 129
• Pages of publication: 4217 - 4228
• a: 11.9924 ± 0.0001 Å
• b: 13.5197 ± 0.0002 Å
• c: 25.1994 ± 0.0004 Å
• α: 91.149 ± 0.001°
• β: 91.8 ± 0.001°
• γ: 98.34 ± 0.001°
• Cell volume: 4039.22 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0753
• Weighted residual factors for significantly intense reflections: 0.217
• Weighted residual factors for all reflections included in the refinement: 0.2429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No