Information card for entry 2103437

Structure parameters

• Chemical name: 4,4'-Bipyridyl‒ferrocene-1,1'-dicarboxylic acid (1/1)
• Formula: C22 H18 Fe N2 O4
• Calculated formula: C22 H18 Fe N2 O4
• SMILES: [Fe]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(=O)O)[c]1([cH]5[cH]6[cH]7[cH]81)C(=O)O.n1ccc(cc1)c1ccncc1
• 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: 6.95 ± 0.0002 Å
• b: 10.7645 ± 0.0003 Å
• c: 12.526 ± 0.0004 Å
• α: 97.878 ± 0.0011°
• β: 92.096 ± 0.0011°
• γ: 102.998 ± 0.0013°
• Cell volume: 902.27 ± 0.05 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: 0.0604
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.08
• Weighted residual factors for all reflections included in the refinement: 0.0888
• 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