Information card for entry 4321142

Structure parameters

• Formula: C54 H60 Fe2 N12 O4
• Calculated formula: C54 H60 Fe2 N12 O4
• Title of publication: 1,2-Bis(pyridine-2-carboxamido)benzenate(2-), (bpb)2-: A Noninnocent Ligand. Syntheses, Structures, and Mechanisms of Formation of [(n-Bu)4N][FeIV2(μ-N)(bpb)2(X)2] (X = CN-, N3-) and the Electronic Structures of [MIII(bpbox1)(CN)2] (M = Co, Fe)
• Authors of publication: Sujit K. Dutta; Udo Beckmann; Eckhard Bill; Thomas Weyhermüller; Karl Wieghardt
• Journal of publication: Inorganic Chemistry
• Year of publication: 2000
• Journal volume: 39
• Pages of publication: 3355 - 3364
• a: 13.176 ± 0.002 Å
• b: 17.145 ± 0.003 Å
• c: 23.102 ± 0.004 Å
• α: 90°
• β: 103.91 ± 0.02°
• γ: 90°
• Cell volume: 5065.8 ± 1.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0944
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections: 0.1915
• Weighted residual factors for significantly intense reflections: 0.1706
• Goodness-of-fit parameter for all reflections: 1.096
• Goodness-of-fit parameter for significantly intense reflections: 1.219
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No