Information card for entry 4083064

Structure parameters

• Formula: C29 H27 Fe N O
• Calculated formula: C29 H27 Fe N O
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[c]12[cH]5[cH]6[cH]7[c]81C(=C(N(C2=O)CCCC)c1ccccc1)c1ccccc1
• 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: 10.9329 ± 0.0019 Å
• b: 10.97 ± 0.003 Å
• c: 11.367 ± 0.002 Å
• α: 81.48 ± 0.02°
• β: 64.516 ± 0.018°
• γ: 64.821 ± 0.014°
• Cell volume: 1112.7 ± 0.5 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0388
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0762
• Weighted residual factors for all reflections included in the refinement: 0.0777
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No