Information card for entry 2102227

Structure parameters

• Chemical name: Cyclam/4-aminobenzoic acid/water (1/2/1)
• Formula: C24 H40 N6 O5
• Calculated formula: C24 H40 N6 O5
• SMILES: C1CNCCC[NH2+]CCNCCC[NH2+]1.O=C([O-])c1ccc(cc1)N.O.[O-]C(=O)c1ccc(cc1)N
• 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: 19.6462 ± 0.0008 Å
• b: 9.0374 ± 0.0004 Å
• c: 15.2051 ± 0.0007 Å
• α: 90°
• β: 94.127 ± 0.002°
• γ: 90°
• Cell volume: 2692.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.075
• Residual factor for significantly intense reflections: 0.0473
• Weighted residual factors for significantly intense reflections: 0.1042
• Weighted residual factors for all reflections included in the refinement: 0.1172
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No