Information card for entry 2102229

Structure parameters

• Chemical name: Cyclam/5-hydroxyisophthalic acid/methanol (1/1/1)
• Formula: C19 H34 N4 O6
• Calculated formula: C19 H34 N4 O6
• SMILES: c1(cc(cc(c1)O)C(=O)[O-])C(=O)[O-].CO.C1CNCCC[NH2+]CCNCCC[NH2+]1
• Title of publication: Adducts of 1,4,8,11-tetraazacyclotetradecane with carboxylic acids: hydrogen-bonded supramolecular structures in two or three dimensions
• Authors of publication: Zakaria, Choudhury M.; Lough, Alan J.; Ferguson, George; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2004
• Journal volume: 60
• Journal issue: 1
• Pages of publication: 65 - 75
• a: 9.7666 ± 0.0003 Å
• b: 13.9931 ± 0.0006 Å
• c: 15.9476 ± 0.0006 Å
• α: 90°
• β: 102.28 ± 0.002°
• γ: 90°
• Cell volume: 2129.61 ± 0.14 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.1093
• Residual factor for significantly intense reflections: 0.0613
• Weighted residual factors for significantly intense reflections: 0.1601
• Weighted residual factors for all reflections included in the refinement: 0.1929
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No