Information card for entry 7017804

Structure parameters

• Formula: C43 H64 Fe N3 Na O Zn
• Calculated formula: C43 H64 Fe N3 Na O Zn
• SMILES: [c]123[cH]4[cH]5[cH]6[c]1([Fe]17893456[cH]3[cH]1[cH]7[cH]8[cH]93)[Zn](OC2(C(C)(C)C)c1ccccc1)[N]1(C(C)(C)CCCC1(C)C)[Na]1[N](C)(C)CC[N]1(C)C.Cc1ccccc1
• Title of publication: Assessing the reactivity of sodium zincate [(TMEDA)Na(TMP)Zn(t)Bu2] towards benzoylferrocene: deprotonative metalation vs. alkylation reactions.
• Authors of publication: Hevia, Eva; Kennedy, Alan R.; McCall, Matthew D.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 1
• Pages of publication: 98 - 103
• a: 11.0692 ± 0.0008 Å
• b: 14.4319 ± 0.001 Å
• c: 14.6345 ± 0.0007 Å
• α: 102.227 ± 0.005°
• β: 111.723 ± 0.005°
• γ: 100.148 ± 0.006°
• Cell volume: 2037.4 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0641
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1091
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No