Information card for entry 4104922

Structure parameters

• Formula: C26 H17 B F4 Fe O2
• Calculated formula: C26 H17 B F4 Fe O2
• SMILES: [cH]12[cH]3[cH]([cH]4[cH]51)[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)c1cc2cccc3C(=O)c4ccccc4c(c23)[o+]1.[B](F)(F)(F)[F-]
• Title of publication: Counterion-Dependent Valence Tautomerization of Ferrocenyl-Conjugated Pyrylium Salts
• Authors of publication: Mio Kondo; Maai Uchikawa; Kosuke Namiki; Wen-Wei Zhang; Shoko Kume; Eiji Nishibori; Hiroyuki Suwa; Shinobu Aoyagi; Makoto Sakata; Masaki Murata; Yoshio Kobayashi; Hiroshi Nishihara
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 12112 - 12124
• a: 20.936 ± 0.004 Å
• b: 11.511 ± 0.002 Å
• c: 8.5179 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2052.8 ± 0.6 ų
• Cell temperature: 113 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for all reflections included in the refinement: 0.0924
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No