Information card for entry 4063395

Structure parameters

• Common name: 1',1'''-dicarboxylic acid diazide biferrocene
• Chemical name: 1',1'''-dicarboxylic acid diazide biferrocene
• Formula: C22 H16 Fe2 N6 O2
• Calculated formula: C22 H16 Fe2 N6 O2
• SMILES: [c]12([cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([c]34[cH]5[cH]9[cH]%10[cH]3[Fe]3%11%12%13459%10[c]4([cH]3[cH]%11[cH]%12[cH]%134)C(=O)N=N#N)[cH]1[cH]6[cH]7[cH]82)C(=O)N=N#N
• 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: 9.6204 ± 0.0003 Å
• b: 10.2339 ± 0.0003 Å
• c: 10.5828 ± 0.0003 Å
• α: 90°
• β: 109.365 ± 0.002°
• γ: 90°
• Cell volume: 982.97 ± 0.05 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: 0.035
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.0714
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No