Information card for entry 4310166

Structure parameters

• Formula: C70 H66 B2 Fe N8 O
• Calculated formula: C70 H64 B2 Fe N8 O
• SMILES: [Fe]1234([n]5c[nH]cc5C=[N]1CCc1[n]2cccc1)[n]1c[nH]cc1C=[N]3CCc1[n]4cccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1.O
• 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: 19.7613 ± 0.0018 Å
• b: 13.747 ± 0.001 Å
• c: 22.652 ± 0.002 Å
• α: 90°
• β: 98.622 ± 0.01°
• γ: 90°
• Cell volume: 6084.1 ± 0.9 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0572
• Residual factor for significantly intense reflections: 0.0376
• Weighted residual factors for significantly intense reflections: 0.0542
• Weighted residual factors for all reflections included in the refinement: 0.0584
• 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