Information card for entry 7105428

Structure parameters

• Formula: C16 H12 Fe N2
• Calculated formula: C16 H12 Fe N2
• SMILES: [Fe]12345678([cH]9[cH]1[cH]2[cH]3[cH]49)[cH]1[c]8([c]7([cH]6[cH]51)C#N)c1ncccc1
• Title of publication: Deprotonative metallation of ferrocenes using mixed lithium-zinc and lithium-cadmium combinations.
• Authors of publication: Dayaker, Gandrath; Sreeshailam, Aare; Chevallier, Floris; Roisnel, Thierry; Radha Krishna, Palakodety; Mongin, Florence
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 16
• Pages of publication: 2862 - 2864
• a: 16.3522 ± 0.0006 Å
• b: 8.7529 ± 0.0004 Å
• c: 17.9951 ± 0.0006 Å
• α: 90°
• β: 102.168 ± 0.003°
• γ: 90°
• Cell volume: 2517.76 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0521
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0755
• Weighted residual factors for all reflections included in the refinement: 0.0834
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No