Information card for entry 7045085

Structure parameters

• Formula: C19 H14 Fe N O3 Re
• Calculated formula: C19 H14 Fe N O3 Re
• SMILES: [Re]1234([c]5([cH]1[cH]2[cH]3[cH]45)/N=C/[c]12[Fe]3456789([cH]%10[cH]3[cH]4[cH]5[cH]6%10)[cH]1[cH]7[cH]8[cH]29)(C#[O])(C#[O])C#[O]
• Title of publication: Isomeric and hybrid ferrocenyl/cyrhetrenyl aldimines: a new family of multifunctional compounds.
• Authors of publication: Oyarzo, Juan; Acuña, Alejandra; Klahn, Hugo; Arancibia, Rodrigo; Silva, Carlos P.; Bosque, Ramón; López, Concepción; Font-Bardía, Mercè; Calvis, Carme; Messeguer, Ramón
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 5
• Pages of publication: 1635 - 1649
• a: 20.2799 ± 0.0007 Å
• b: 7.3753 ± 0.0003 Å
• c: 22.274 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3331.5 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0336
• Weighted residual factors for significantly intense reflections: 0.0528
• Weighted residual factors for all reflections included in the refinement: 0.0601
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No