Information card for entry 2103441

Structure parameters

• Chemical name: Tris-(2-aminoethyl)amine‒ferrocene-1,1'-dicarboxylic acid (2/3)
• Formula: C48 H66 Fe3 N8 O12
• Calculated formula: C48 H66 Fe3 N8 O12
• 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-].[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-].[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-].N(CC[NH3+])(CC[NH3+])CC[NH3+].N(CC[NH3+])(CC[NH3+])CC[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: 9.736 ± 0.0019 Å
• b: 13.661 ± 0.003 Å
• c: 22.855 ± 0.005 Å
• α: 97.51 ± 0.03°
• β: 99.09 ± 0.03°
• γ: 91.11 ± 0.03°
• Cell volume: 2973.4 ± 1.1 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: 0.0807
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.1525
• Weighted residual factors for all reflections included in the refinement: 0.1604
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes