Information card for entry 2236482

Structure parameters

• Chemical name: 2,9,12,15,18,25,27,34,37,40,43,50-Dodecaoxa-56- azaheptacyclo[24.24.5.1^51,55^.0^3,8^.0^19,24^.0^28,33^.0^44,49^] hexapentaconta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-pentadecaene
• Formula: C43 H45 N O12
• Calculated formula: C43 H45 N O12
• SMILES: n1c2cccc1C1Oc3ccccc3OCCOCCOCCOc3ccccc3OC2Oc2ccccc2OCCOCCOCCOc2ccccc2O1
• Title of publication: 2,9,12,15,18,25,27,34,37,40,43,50-Dodecaoxa-56-azaheptacyclo[24.24.5.1^51,55^.0^3,8^.0^19,24^.0^28,33^.0^44,49^]hexapentaconta-3,5,7,19(24),20,22,28(33),29,31,44,46,48,51,53,55-pentadecaene
• Authors of publication: Kim, Jun Hee; Yoon, Il; Sim, Wonbo; Lee, Jai Young
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 10
• Pages of publication: o2913
• a: 8.5266 ± 0.0004 Å
• b: 15.2732 ± 0.0007 Å
• c: 15.5688 ± 0.0008 Å
• α: 69.752 ± 0.002°
• β: 88.372 ± 0.002°
• γ: 80.402 ± 0.002°
• Cell volume: 1874.64 ± 0.16 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.0415
• Residual factor for significantly intense reflections: 0.0371
• Weighted residual factors for significantly intense reflections: 0.0937
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes