Information card for entry 4310168

Structure parameters

• Formula: C76 H74 B2 Fe N10
• Calculated formula: C76 H74 B2 Fe N10
• SMILES: [Fe]1234([n]5c([nH]cc5C=[N]1CCc1[n]2cccc1)C)[n]1c([nH]cc1C=[N]3CCc1[n]4cccc1)C.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.N#CC.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: 12.9678 ± 0.0012 Å
• b: 22.231 ± 0.002 Å
• c: 11.3416 ± 0.0007 Å
• α: 95.26 ± 0.009°
• β: 103.596 ± 0.01°
• γ: 96.039 ± 0.012°
• Cell volume: 3137.4 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0349
• Weighted residual factors for significantly intense reflections: 0.0485
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 0.784
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No