Information card for entry 2236142

Structure parameters

• Common name: 5,7,8,10,11,13,14,16-Octahydro-6,15-(ethanoxyethanoxyethano)-1,4:17,20-\ dietheno[9,12,6,15]benzodioxadiazacyclodocosine
• Chemical name: 21,24,29,32-Tetraoxa-1,18- diazapentacyclo[16.8.8.2^3,6^.2^13,16^.0^7,12^]octatriaconta- 3,5,7(12),8,10,13,15,35,37-nonaene
• Formula: C32 H40 N2 O4
• Calculated formula: C32 H40 N2 O4
• SMILES: C1COCCN2CCOCCOCCN(CCO1)Cc1ccc(cc1)c1c(c3ccc(C2)cc3)cccc1
• Title of publication: 5,7,8,10,11,13,14,16-Octahydro-6,15-(ethanoxyethanoxyethano)-1,4:17,20-dietheno[9,12,6,15]benzodioxadiazacyclodocosine
• Authors of publication: Barnett, Heath A.; Fronczek, Frank R.; Watkins, Steven F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 11
• Pages of publication: o3239
• a: 9.6757 ± 0.0003 Å
• b: 12.1582 ± 0.0004 Å
• c: 12.5129 ± 0.0005 Å
• α: 88.178 ± 0.002°
• β: 82.616 ± 0.002°
• γ: 78.072 ± 0.002°
• Cell volume: 1428.26 ± 0.09 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Cell measurement pressure: 101.3 kPa
• 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 significantly intense reflections: 0.0448
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 0.806
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes