Information card for entry 4063396

Structure parameters

• Common name: 1'-carboxylic acid methylester-1'''-(tert-butoxycarbonylamino) biferrocene
• Chemical name: 1'-carboxylic acid methylester-1'''-(tert-butoxycarbonylamino) biferrocene
• Formula: C27 H29 Fe2 N O4
• Calculated formula: C27 H29 Fe2 N O4
• SMILES: [Fe]12345678([cH]9[cH]1[cH]8[cH]6[c]39[c]13[cH]6[Fe]89%10%11%12%131([cH]1[cH]%11[cH]9[c]%10([cH]81)C(=O)OC)[cH]([cH]3%13)[cH]6%12)[cH]1[cH]4[cH]7[cH]2[c]51NC(=O)OC(C)(C)C
• Title of publication: Biferrocene Amino Acid, a Ferrocenylogoue of Ferrocene Amino Acid: Synthesis, Cross-Linking, and Redox Chemistry
• Authors of publication: Siebler, Daniel; Förster, Christoph; Gasi, Teuta; Heinze, Katja
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 2
• Pages of publication: 313 - 327
• a: 7.4681 ± 0.0006 Å
• b: 26.957 ± 0.002 Å
• c: 12.0817 ± 0.0009 Å
• α: 90°
• β: 105.512 ± 0.005°
• γ: 90°
• Cell volume: 2343.7 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1076
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 0.802
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No