Information card for entry 7017802

Structure parameters

• Formula: C36 H56 Fe N3 Na O Zn
• Calculated formula: C36 H56 Fe N3 Na O Zn
• SMILES: [cH]12[cH]3[cH]4[Fe]5678913([c]13[Zn](OC(C(C)(C)C)(c%10ccccc%10)[c]93[cH]6[cH]7[cH]81)[N]1(C(C)(C)CCCC1(C)C)[Na]1[N](C)(CC[N]1(C)C)C)[cH]2[cH]45
• 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: 16.5928 ± 0.0008 Å
• b: 11.8192 ± 0.0004 Å
• c: 19.0005 ± 0.0008 Å
• α: 90°
• β: 111.772 ± 0.005°
• γ: 90°
• Cell volume: 3460.5 ± 0.3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0464
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0771
• Goodness-of-fit parameter for all reflections included in the refinement: 0.787
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No