Information card for entry 2103438

Structure parameters

• Chemical name: Octylamine‒ferrocene-1,1'-dicarboxylic acid (2/1)
• Formula: C28 H48 Fe N2 O4
• Calculated formula: C28 H48 Fe N2 O4
• SMILES: C([NH3+])CCCCCCC.[O-]C(=O)[c]12[cH]3[cH]4[cH]5[cH]1[Fe]16782345[c]2([cH]1[cH]6[cH]7[cH]82)C(=O)[O-].C(CCCCCCC)[NH3+]
• 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: 6.349 ± 0.0002 Å
• b: 9.6089 ± 0.0004 Å
• c: 12.1674 ± 0.0004 Å
• α: 98.738 ± 0.002°
• β: 100.38 ± 0.002°
• γ: 91.229 ± 0.0017°
• Cell volume: 720.76 ± 0.04 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: 0.0663
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes