Information card for entry 4321139

Structure parameters

• Formula: C37.5 H52 Fe N11 O2
• Calculated formula: C37.5 H52 Fe N11 O2
• SMILES: [Fe]123(N=N#N)(N=N#N)[n]4ccccc4C(=O)N1c1ccccc1N2C(=O)c1[n]3cccc1.[N+](CCCC)(CCCC)(CCCC)CCCC.c1(ccccc1)C
• 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: 15.946 ± 0.003 Å
• b: 15.685 ± 0.003 Å
• c: 30.523 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7634 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0801
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for all reflections: 0.1295
• Weighted residual factors for significantly intense reflections: 0.1161
• Goodness-of-fit parameter for all reflections: 1.012
• Goodness-of-fit parameter for significantly intense reflections: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No