Information card for entry 4064742

Structure parameters

• Formula: C19 H15 Fe N O
• Calculated formula: C19 H15 Fe N O
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)c1ccc2ccccn2c1=O)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Iron(0) Promotes Aza Cyclization of an Elusive Ferrocenylketene
• Authors of publication: Ortega-Alfaro, M. Carmen; Rosas-Sánchez, Alfredo; Zarate-Picazo, Bertha E.; López-Cortés, José G.; Cortés-Guzmán, Fernando; Toscano, Ruben A.
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 18
• Pages of publication: 4830
• a: 9.1073 ± 0.0008 Å
• b: 11.3267 ± 0.001 Å
• c: 13.9067 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1434.6 ± 0.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0393
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0815
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No