Information card for entry 2011824

Structure parameters

• Chemical name: Racemic 5,5,7,12,12,14-hexamethyl-1,4,8,11-tetraazacyclotetradecane‒ 1,3,5-benzenetricarboxylic acid‒methanol‒water (1/1/0.78/1.12)
• Formula: C25.78 H47.36 N4 O7.9
• Calculated formula: C25.784 H44.8 N4 O7.9
• Title of publication: Hydrogen-bonded sheets in the 1:1 salt of tet-b and trimesic acid
• Authors of publication: Burchell, Colin J.; Ferguson, George; Lough, Alan J.; Glidewell, Christopher
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2001
• Journal volume: 57
• Journal issue: 3
• Pages of publication: 311 - 314
• a: 13.8921 ± 0.0009 Å
• b: 15.339 ± 0.0006 Å
• c: 14.0209 ± 0.0008 Å
• α: 90°
• β: 95.666 ± 0.002°
• γ: 90°
• Cell volume: 2973.1 ± 0.3 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: 0.138
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.212
• Goodness-of-fit parameter for all reflections included in the refinement: 0.986
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes