Information card for entry 4313518

Structure parameters

• Formula: C21 H30 Cl2 Fe N6 O8
• Calculated formula: C21 H30 Cl2 Fe N6 O8
• Title of publication: End-On and Side-On Peroxo Derivatives of Non-Heme Iron Complexes with Pentadentate Ligands: Models for Putative Intermediates in Biological Iron/Dioxygen Chemistry
• Authors of publication: Gerard Roelfes; Vladislav Vrajmasu; Kui Chen; Raymond Y. N. Ho; Jan-Uwe Rohde; Charon Zondervan; Rene M. la Crois; Ebe P. Schudde; Martin Lutz; Anthony L. Spek; Ronald Hage; Ben L. Feringa; Eckard Münck; Lawrence Que Jr.
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 2639 - 2653
• a: 7.889 ± 0.001 Å
• b: 16.876 ± 0.003 Å
• c: 20.467 ± 0.002 Å
• α: 90°
• β: 102.45 ± 0.009°
• γ: 90°
• Cell volume: 2660.8 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1087
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1339
• Weighted residual factors for all reflections included in the refinement: 0.1576
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No