Information card for entry 2103436

Structure parameters

• Chemical name: Morpholine‒ferrocene-1,1'-dicarboxylic acid‒water (2/1/1)
• Formula: C20 H30 Fe N2 O7
• Calculated formula: C20 H30 Fe N2 O7
• SMILES: [Fe]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(=O)[O-])[c]1([cH]8[cH]7[cH]6[cH]51)C(=O)[O-].O1CC[NH2+]CC1.O1CC[NH2+]CC1.O
• 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: 7.4018 ± 0.0002 Å
• b: 9.2018 ± 0.0003 Å
• c: 30.3884 ± 0.0011 Å
• α: 90°
• β: 101.063 ± 0.0015°
• γ: 90°
• Cell volume: 2031.29 ± 0.11 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0973
• Residual factor for significantly intense reflections: 0.0466
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes