Information card for entry 4310165

Structure parameters

• Formula: C84 H75 B2 Fe N9
• Calculated formula: C84 H75 B2 Fe N9
• SMILES: [Fe]1234([n]5c([nH]cc5C=[N]1CCc1[n]2cccc1)c1ccccc1)[n]1c([nH]cc1C=[N]3CCc1[n]4cccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC
• Title of publication: NH/π Interaction in a Spin-Crossover Complex [FeII(HLMe)2](BPh4)2.2CH3CN (BPh4-= Tetraphenylborate; HLMe= 2-Methylimidazol-4-yl-methylideneamino-2-ethylpyridine)
• Authors of publication: Shinobu Arata; Haruna Torigoe; Tomotaka Iihoshi; Naohide Matsumoto; Françoise Dahan; Jean-Pierre Tuchagues
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 9288 - 9292
• a: 20.4076 ± 0.0014 Å
• b: 17.5345 ± 0.0017 Å
• c: 20.0717 ± 0.0013 Å
• α: 90°
• β: 102.204 ± 0.008°
• γ: 90°
• Cell volume: 7020.1 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0732
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.0853
• Goodness-of-fit parameter for all reflections included in the refinement: 0.814
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No