Information card for entry 2103435

Structure parameters

• Chemical name: 1,4-Diazabicyclo[2.2.2]octane‒ferrocene-1,1'-dicarboxylic acid (1/1)
• Formula: C18 H22 Fe N2 O4
• Calculated formula: C18 H22 Fe N2 O4
• Title of publication: Ferrocene-1,1'-dicarboxylic acid as a building block in supramolecular chemistry: supramolecular structures in one, two and three dimensions
• Authors of publication: Zakaria, Choudhury M.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 5
• Pages of publication: 786 - 802
• a: 7.4666 ± 0.0003 Å
• b: 10.7846 ± 0.0005 Å
• c: 11.3184 ± 0.0006 Å
• α: 104.897 ± 0.002°
• β: 99.153 ± 0.002°
• γ: 105.238 ± 0.002°
• Cell volume: 824.32 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0618
• Residual factor for significantly intense reflections: 0.04
• Weighted residual factors for significantly intense reflections: 0.0879
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes