Information card for entry 2222832

Structure parameters

• Chemical name: 1,15:21,35-Bis(oxydiethylene)-5,8,11,18,25,28,31,38-octaoxa-1,15,21,35- tetraazacyclotetradecane-16,20,36,40-tetraone–benzene (1/2)
• Formula: C48 H76 N4 O14
• Calculated formula: C48 H76 N4 O14
• SMILES: c1ccccc1.c1ccccc1.O=C1COCC(=O)N2CCOCCN(CCCOCCOCCOCCC2)C(=O)COCC(=O)N2CCOCCN1CCCOCCOCCOCCC2
• Title of publication: 1,15:21,35-Bis(oxydiethylene)-5,8,11,18,25,28,31,38-octaoxa-1,15,21,35-tetraazacyclotetradecane-16,20,36,40-tetraone–benzene (1/2): a macrotricyclic tetralactam
• Authors of publication: Smith, Gary L. N.; Nguyen, Tam; Powell, Douglas R.; Taylor, Richard W.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 8
• Pages of publication: o1927
• a: 8.9632 ± 0.0014 Å
• b: 11.988 ± 0.002 Å
• c: 12.806 ± 0.002 Å
• α: 72.728 ± 0.005°
• β: 71.758 ± 0.005°
• γ: 68.443 ± 0.006°
• Cell volume: 1189.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.0376
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0866
• Weighted residual factors for all reflections included in the refinement: 0.0888
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes