Information card for entry 2102226

Structure parameters

• Chemical name: Cyclam/adamantane-1-carboxylic acid/water (1/2/4)
• Formula: C32 H64 N4 O8
• Calculated formula: C32 H64 N4 O8
• SMILES: C12(CC3CC(C2)CC(C1)C3)C(=O)[O-].O.O.[NH2+]1CCNCCC[NH2+]CCNCCC1.C12(CC3CC(C2)CC(C1)C3)C(=O)[O-].O.O
• 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: 8.8604 ± 0.0002 Å
• b: 6.8025 ± 0.0001 Å
• c: 27.8239 ± 0.0006 Å
• α: 90°
• β: 91.044 ± 0.001°
• γ: 90°
• Cell volume: 1676.75 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0646
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.1128
• Weighted residual factors for all reflections included in the refinement: 0.124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No