Information card for entry 4088988

Structure parameters

• Formula: C72 H72 Ag6 Fe6 N6 S6
• Calculated formula: C72 H72 Ag6 Fe6 N6 S6
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]8[cH]7[cH]6[cH]12)[N]1[Ag]2[S]3[Ag]4[N]([c]56[cH]7[cH]8[Fe]9%10%11%12%1367([cH]6[cH]%13[cH]%10[cH]%11[cH]96)[cH]5[cH]8%12)=C([S]5[Ag]([N]([c]67[cH]8[cH]9[cH]%10[cH]7[Fe]7%11%12%13689%10[cH]6[cH]%13[cH]%11[cH]%12[cH]67)=C3C)[S](C=1C)[Ag]1[N]([c]36[cH]7[cH]8[cH]9[cH]3[Fe]3%10%11%126789[cH]6[cH]3[cH]%12[cH]%10[cH]%116)=C([S]2[Ag]2[N]([c]36[cH]7[cH]8[cH]9[cH]6[Fe]6%10%11%123789[cH]3[cH]%10[cH]%11[cH]%12[cH]63)=C([S]1[Ag]5[N]([c]13[cH]5[cH]6[cH]7[cH]1[Fe]189%103567[cH]3[cH]1[cH]%10[cH]9[cH]83)=C([S]42)C)C)C)C
• Title of publication: Generation and Oligomerization ofN-Ferrocenyl Ketenimines via Open-Shell Intermediates
• Authors of publication: Kienz, Torben; Förster, Christoph; Heinze, Katja
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 21
• Pages of publication: 3681
• a: 9.754 ± 0.0017 Å
• b: 12.461 ± 0.003 Å
• c: 16.332 ± 0.003 Å
• α: 109.71 ± 0.005°
• β: 106.676 ± 0.004°
• γ: 90.193 ± 0.004°
• Cell volume: 1779.1 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for significantly intense reflections: 0.0973
• Weighted residual factors for all reflections included in the refinement: 0.1156
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No