Information card for entry 7039569

Structure parameters

• Chemical name: C14 H32 Cl Fe N4, 3(C2 H3 N), Cl
• Formula: C20 H41 Cl2 Fe N7
• Calculated formula: C20 H41 Cl2 Fe N7
• SMILES: [Fe]123(Cl)[N]4(CC[N]3(CCC[N]1(CC[N]2(CCC4)C)C)C)C.[Cl-].C(#N)C.C(#N)C.N#CC
• Title of publication: The influence of the ligand chelate effect on iron-amine-catalysed Kumada cross-coupling.
• Authors of publication: Bedford, Robin B.; Brenner, Peter B.; Elorriaga, David; Harvey, Jeremy N.; Nunn, Joshua
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 40
• Pages of publication: 15811 - 15817
• a: 8.4114 ± 0.0017 Å
• b: 13.145 ± 0.003 Å
• c: 13.243 ± 0.003 Å
• α: 65.49 ± 0.03°
• β: 81.5 ± 0.03°
• γ: 81.42 ± 0.03°
• Cell volume: 1311.4 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0515
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1238
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.206
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No