Information card for entry 2103440

Structure parameters

• Chemical name: Dicyclohexylamine-ferrocene-1,1'-dicarboxylic acid‒tetrahydrofuran (2/2/1)
• Formula: C52 H74 Fe2 N2 O9
• Calculated formula: C52 H74 Fe2 N2 O9
• 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: 10.3588 ± 0.0002 Å
• b: 11.9612 ± 0.0002 Å
• c: 22.7731 ± 0.0005 Å
• α: 74.969 ± 0.0008°
• β: 78.066 ± 0.0008°
• γ: 64.459 ± 0.001°
• Cell volume: 2444.18 ± 0.09 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: 0.0615
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes