Information card for entry 4072178

Structure parameters

• Formula: C56 H42 Fe2 O2
• Calculated formula: C56 H42 Fe2 O2
• SMILES: C(C([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)=C1C=C(OC(=C1)c1ccccc1)c1ccccc1)([c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[cH]2[cH]1[cH]6[cH]7[cH]82)=C1C=C(OC(=C1)c1ccccc1)c1ccccc1
• Title of publication: Diferrocenylbispyrylium Salts and Electron-Rich Diferrocenylbispyran from Oxidative Coupling of Ferrocenylpyran. Induced Electron Transfer C−C Bond Making/Breaking Involving a Metallocenyl Radical Intermediate
• Authors of publication: Ba, Fatou; Cabon, Nolwenn; Robin-Le Guen, Françoise; Le Poul, Pascal; Le Poul, Nicolas; Le Mest, Yves; Golhen, Stéphane; Caro, Bertrand
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 24
• Pages of publication: 6396
• a: 12.9686 ± 0.0003 Å
• b: 16.0334 ± 0.0003 Å
• c: 21.869 ± 0.0005 Å
• α: 109.837 ± 0.001°
• β: 99.327 ± 0.001°
• γ: 90.918 ± 0.001°
• Cell volume: 4208.49 ± 0.16 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1654
• Residual factor for significantly intense reflections: 0.0711
• Weighted residual factors for significantly intense reflections: 0.1709
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No