Information card for entry 4310407

Structure parameters

• Formula: C70 H57 Cl F12 Fe2 N8 O3 P
• Calculated formula: C63.687 H42.061 Cl0.313 F12 Fe2 N8 O2.687 P
• Title of publication: Synthesis and Spectroscopy of μ-Oxo (O2-)-Bridged Heme/Non-heme Diiron Complexes: Models for the Active Site of Nitric Oxide Reductase
• Authors of publication: Ian M. Wasser; Constantinus F. Martens; Claudio N. Verani; Eva Rentschler; Hong-wei Huang; Pierre Moënne-Loccoz; Lev N. Zakharov; Arnold L. Rheingold; Kenneth D. Karlin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2004
• Journal volume: 43
• Pages of publication: 651 - 662
• a: 13.185 ± 0.003 Å
• b: 14.59 ± 0.003 Å
• c: 16.885 ± 0.004 Å
• α: 104.219 ± 0.004°
• β: 91.572 ± 0.004°
• γ: 107.907 ± 0.004°
• Cell volume: 2977.4 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1406
• Residual factor for significantly intense reflections: 0.1007
• Weighted residual factors for significantly intense reflections: 0.2337
• Weighted residual factors for all reflections included in the refinement: 0.2526
• Goodness-of-fit parameter for all reflections included in the refinement: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No