Information card for entry 4321140

Structure parameters

• Formula: C20 H12 Fe N6 Na O2
• Calculated formula: C20 H12 Fe N6 Na O2
• SMILES: [Fe]123([n]4ccccc4C(=O)N1c1ccccc1N2C(=O)c1[n]3cccc1)(C#N)C#N.[Na+]
• 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: 8.942 ± 0.001 Å
• b: 14.111 ± 0.002 Å
• c: 15.707 ± 0.002 Å
• α: 90°
• β: 102.53 ± 0.02°
• γ: 90°
• Cell volume: 1934.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0453
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for all reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.0833
• Goodness-of-fit parameter for all reflections: 1.059
• Goodness-of-fit parameter for significantly intense reflections: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No