Information card for entry 4083065

Structure parameters

• Formula: C26 H21 Fe N O
• Calculated formula: C26 H21 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]12[c]8([cH]7[cH]6[cH]51)C(=C(N(C2=O)c1ccccc1)c1ccccc1)C
• Title of publication: Palladium-Catalyzed Direct Dehydrogenative Annulation of Ferrocenecarboxamides with Alkynes in Air
• Authors of publication: Xie, Wucheng; Li, Bin; Xu, Shansheng; Song, Haibin; Wang, Baiquan
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 9
• Pages of publication: 2138
• a: 15.78 ± 0.003 Å
• b: 10.497 ± 0.002 Å
• c: 23.974 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3971.1 ± 1.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0879
• Residual factor for significantly intense reflections: 0.0669
• Weighted residual factors for significantly intense reflections: 0.1494
• Weighted residual factors for all reflections included in the refinement: 0.1615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No