Information card for entry 2013161

Structure parameters

• Common name: N-Boc-1'-aminoferrocene-1-carboxylic acid
• Chemical name: 1'-(tert-butoxycarbonylamino)ferrocene-1-carboxylic acid
• Formula: C16 H19 Fe N O4
• Calculated formula: C16 H19 Fe N O4
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)NC(=O)OC(C)(C)C)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)O
• Title of publication: Ferrocene compounds. XXXIV. 1'-(<i>tert</i>-Butoxycarbonylamino)ferrocene-1-carboxylic acid
• Authors of publication: Pavlović, Gordana; Barišić, Lidija; Rapić, Vladimir; Kovač, Veronika
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: m55 - m57
• a: 10.1876 ± 0.0007 Å
• b: 18.8055 ± 0.0015 Å
• c: 16.7034 ± 0.0013 Å
• α: 90°
• β: 94.59 ± 0.007°
• γ: 90°
• Cell volume: 3189.8 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.234
• Residual factor for significantly intense reflections: 0.061
• Weighted residual factors for significantly intense reflections: 0.081
• Weighted residual factors for all reflections included in the refinement: 0.113
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes