Information card for entry 4104921

Structure parameters

• Formula: C28 H17 F6 Fe N O6 S2
• Calculated formula: C28 H17 F6 Fe N O6 S2
• SMILES: [Fe]12345678([cH]9[cH]4[cH]3[cH]2[cH]19)[cH]1[cH]5[cH]6[cH]7[c]81c1[o+]c2c3c(c1)cccc3C(=O)c1ccccc21.S(=O)(=O)(N=S([O-])(=O)C(F)(F)F)C(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: 11.535 ± 0.003 Å
• b: 10.241 ± 0.003 Å
• c: 23.567 ± 0.007 Å
• α: 90°
• β: 101.126 ± 0.0011°
• γ: 90°
• Cell volume: 2731.6 ± 1.3 ų
• Cell temperature: 273 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.1498
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No