Information card for entry 4072323

Structure parameters

• Formula: C56 H72 Fe2 N4 Zn2
• Calculated formula: C56 H72 Fe2 N4 Zn2
• SMILES: C1C[N](C)(C)[Zn]2([N]1(C)C)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]3([cH]1[cH]7[cH]8[cH]93)[Zn]1([N](CC[N]1(C)C)(C)C)[c]13[cH]4[cH]5[cH]6[cH]1[Fe]17893456[c]32[cH]1[cH]7[cH]8[cH]93.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Comparison of Doubly Lithiated, Magnesiated, and Zincated Ferrocenes: [Fe(η5-C5H4)2]2Zn2(tmeda)2, the First Example of a [1.1]Ferrocenophane with Bridging First-Row Transition Metal Atoms
• Authors of publication: Perucha, Alejandro Sánchez; Heilmann-Brohl, Julia; Bolte, Michael; Lerner, Hans-Wolfram; Wagner, Matthias
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 23
• Pages of publication: 6170
• a: 31.401 ± 0.002 Å
• b: 18.6781 ± 0.001 Å
• c: 8.9302 ± 0.0006 Å
• α: 90°
• β: 90.241 ± 0.006°
• γ: 90°
• Cell volume: 5237.6 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0695
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1008
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No