Information card for entry 4321143

Structure parameters

• Formula: C52 H60 Fe2 N16 O4
• Calculated formula: C52 H60 Fe2 N16 O4
• SMILES: [Fe]123(N=N#N)(N=[Fe]456(N=N#N)[n]7ccccc7C(=O)N4c4ccccc4N5C(=O)c4cccc[n]64)[n]4ccccc4C(=O)N1c1ccccc1N2C(=O)c1cccc[n]31.[N+](CCCC)(CCCC)(CCCC)CCCC
• 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: 9.4431 ± 0.0007 Å
• b: 13.9919 ± 0.0009 Å
• c: 20.4449 ± 0.0014 Å
• α: 77.19 ± 0.02°
• β: 85.91 ± 0.02°
• γ: 74.43 ± 0.02°
• Cell volume: 2537.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for all reflections: 0.1049
• Weighted residual factors for significantly intense reflections: 0.0966
• Goodness-of-fit parameter for all reflections: 0.968
• Goodness-of-fit parameter for significantly intense reflections: 1.112
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No