Information card for entry 4104923

Structure parameters

• Formula: C26 H17 B F4 Fe O2
• Calculated formula: C26 H17 B F4 Fe O2
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[c]82c1cc2cccc3C(=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: 21.098 ± 0.003 Å
• b: 11.6557 ± 0.0018 Å
• c: 8.5243 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2096.2 ± 0.5 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: 0.0438
• Weighted residual factors for all reflections included in the refinement: 0.1136
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No