Information card for entry 4063397

Structure parameters

• Common name: 1'-carboxylic acid methylester-1'''-(tert-butoxycarbonylamino) biferrocenium triiodide
• Chemical name: 1'-carboxylic acid methylester-1'''-(tert-butoxycarbonylamino) biferrocenium triiodide
• Formula: C27 H29 Fe2 I3 N O4
• Calculated formula: C27 H29 Fe2 I3 N O4
• SMILES: [I-](I)I.[Fe]12345678([cH]9[c]1([c]1%10[cH]%11[Fe]%12%13%14%15%16%171([c]1(C(=O)OC)[cH]%12[cH]%15[cH]%17[cH]%131)[cH]%11[cH]%16[cH]%10%14)[cH]3[cH]8[cH]49)[c]1([cH]6[cH]7[cH]2[cH]51)NC(=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: 7.8237 ± 0.0004 Å
• b: 14.0891 ± 0.0007 Å
• c: 14.8782 ± 0.0007 Å
• α: 66.94 ± 0.001°
• β: 83.267 ± 0.001°
• γ: 84.575 ± 0.001°
• Cell volume: 1496.43 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.049
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0906
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No