Information card for entry 4063394

Structure parameters

• Common name: 1'-carboxylic acid methylester-1'''-carboxylic acid azide biferrocene
• Chemical name: 1'-carboxylic acid methylester-1'''-carboxylic acid azide biferrocene
• Formula: C23 H19 Fe2 N3 O3
• Calculated formula: C23 H19 Fe2 N3 O3
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=O)N=N#N)[cH]1[cH]5[cH]6[cH]7[c]81[c]12[cH]3[Fe]4567891([c]1([cH]4[cH]5[cH]6[cH]71)C(=O)OC)[cH]3[cH]8[cH]29
• 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: 9.4966 ± 0.0002 Å
• b: 10.3904 ± 0.0002 Å
• c: 10.4713 ± 0.0003 Å
• α: 90°
• β: 108.894 ± 0.002°
• γ: 90°
• Cell volume: 977.57 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0562
• Residual factor for significantly intense reflections: 0.0329
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No