Information card for entry 2008519

Structure parameters

• Chemical name: 1,4,8,11-Tetraazacyclotetradecane‒2,2'-biphenol (1/2)
• Formula: C34 H44 N4 O4
• Calculated formula: C34 H44 N4 O4
• SMILES: C1CNCCC[NH2+]CCNCCC[NH2+]1.[O-]c1c(cccc1)c1c(O)cccc1.[O-]c1c(cccc1)c1c(O)cccc1
• Title of publication: A chain of fused <i>R</i>^2^~2~(10) and <i>R</i>^4^~6~(12) rings in the hydrogen-bonded structure of 1,4,8,11-tetraazacyclotetradecane‒2,2'-biphenol (1/2)
• Authors of publication: Ferguson, George; Gregson, Richard M.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1999
• Journal volume: 55
• Journal issue: 5
• Pages of publication: 815 - 817
• a: 7.3635 ± 0.0007 Å
• b: 9.8643 ± 0.001 Å
• c: 11.4142 ± 0.0015 Å
• α: 110.845 ± 0.008°
• β: 99.069 ± 0.012°
• γ: 92.998 ± 0.009°
• Cell volume: 759.83 ± 0.16 ų
• Cell temperature: 294 ± 1 K
• Ambient diffraction temperature: 294 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for all reflections included in the refinement: 0.111
• 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: No