Information card for entry 4324801

Structure parameters

• Formula: C54 H53 B Fe N6 O4.5
• Calculated formula: C54 H52 B Fe N6 O4.5
• Title of publication: Anion Dependent Redox Changes in Iron Bis-terdentate Nitroxide {NNO} Chelates
• Authors of publication: Ian A. Gass; Christopher J. Gartshore; David W. Lupton; Boujemaa Moubaraki; Ayman Nafady; Alan M. Bond; John F. Boas; John D. Cashion; Carsten Milsmann; Karl Wieghardt; Keith S. Murray
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 3052 - 3064
• a: 8.4571 ± 0.0007 Å
• b: 12.7587 ± 0.0009 Å
• c: 23.0359 ± 0.0016 Å
• α: 74.257 ± 0.002°
• β: 80.636 ± 0.002°
• γ: 71.623 ± 0.002°
• Cell volume: 2262.3 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0855
• Residual factor for significantly intense reflections: 0.0668
• Weighted residual factors for significantly intense reflections: 0.1234
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No