Information card for entry 4032213

Structure parameters

• Formula: C37 H51 Fe N7
• Calculated formula: C37 H51 Fe N7
• SMILES: [Fe]123([N](=Cc4[n]1c(ccc4)C=[N]2c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C)N=C(N(C)C)N=C3N(C)C
• Title of publication: Regioselective Iron-Catalyzed [2 + 2 + 2] Cycloaddition Reaction Forming 4,6-Disubstituted 2-Aminopyridines from Terminal Alkynes and Cyanamides.
• Authors of publication: Spahn, Nathan A.; Nguyen, Minh H.; Renner, Jonas; Lane, Timothy K.; Louie, Janis
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 234 - 242
• a: 10.4251 ± 0.0002 Å
• b: 12.3394 ± 0.0003 Å
• c: 14.8471 ± 0.0003 Å
• α: 81.0026 ± 0.001°
• β: 79.8305 ± 0.0012°
• γ: 72.2883 ± 0.0011°
• Cell volume: 1780.04 ± 0.07 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0586
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No