Information card for entry 4322620

Structure parameters

• Formula: C70 H64 B2 Fe N6
• Calculated formula: C70 H64 B2 Fe N6
• SMILES: [Fe]123([N](Cc4[n]1cccc4)(Cc1[n]2cccc1)Cc1[n]3cccc1)([N]#CC)[N]#CC.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[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: 20.059 ± 0.002 Å
• b: 17.0467 ± 0.0006 Å
• c: 33.262 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11373.6 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1076
• Residual factor for significantly intense reflections: 0.0625
• Weighted residual factors for all reflections: 0.1597
• Weighted residual factors for significantly intense reflections: 0.1318
• Goodness-of-fit parameter for all reflections: 1.021
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No