Information card for entry 4072322

Structure parameters

• Formula: C42 H56 Fe3 Mg3 N4
• Calculated formula: C42 H56 Fe3 Mg3 N4
• SMILES: [Fe]123456789[c]%10%11([cH]1[cH]2[cH]3[cH]4%11)[Mg]1234([Mg]%11%12%13%10[c]%10%143([Fe]3%15%16%17%18%19%20([c]%212[cH]3[cH]%15[cH]%16[cH]%17%21)[cH]%10[cH]%18[cH]%19[cH]%14%20)[Mg]2%11([N](C)(C)CC[N]2(C)C)([c]25%12[cH]6[cH]7[cH]8[cH]92)[c]23[cH]5[Fe]6789%10%112([cH]3[cH]6[cH]57)[c]24%13[cH]8[cH]9[cH]%10[cH]%112)[N](C)(C)CC[N]1(C)C
• 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: 21.715 ± 0.004 Å
• b: 10.645 ± 0.002 Å
• c: 17.523 ± 0.004 Å
• α: 90°
• β: 105.58 ± 0.03°
• γ: 90°
• Cell volume: 3901.7 ± 1.5 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: 0.0351
• Residual factor for significantly intense reflections: 0.0283
• Weighted residual factors for significantly intense reflections: 0.0658
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No