Information card for entry 4322624

Structure parameters

• Formula: C84 H76 B2 Fe N8
• Calculated formula: C84 H76 B2 Fe N8
• SMILES: [B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[Fe]123456([N](Cc7cccc[n]17)(Cc1[n]2cccc1)Cc1cccc[n]13)[N](Cc1cccc[n]14)(Cc1[n]5cccc1)Cc1cccc[n]16.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Iron(II) Polyamine Chemistry: Variation of Spin State and Coordination Number in Solid State and Solution with Iron(II) Tris(2-pyridylmethyl)amine Complexes
• Authors of publication: Alain Diebold; Karl S. Hagen
• Journal of publication: Inorganic Chemistry
• Year of publication: 1998
• Journal volume: 37
• Pages of publication: 215 - 223
• a: 12.489 ± 0.001 Å
• b: 14.189 ± 0.001 Å
• c: 19.843 ± 0.001 Å
• α: 90°
• β: 102.84 ± 0.01°
• γ: 90°
• Cell volume: 3428.4 ± 0.4 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 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: 0.0813
• Residual factor for significantly intense reflections: 0.0494
• Weighted residual factors for all reflections: 0.1257
• Weighted residual factors for significantly intense reflections: 0.109
• Goodness-of-fit parameter for all reflections: 1.028
• Goodness-of-fit parameter for significantly intense reflections: 1.096
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No