Information card for entry 2233073

Structure parameters

• Chemical name: 20,23,26,29,32,35,38,41-octaoxa-5,9,13- triazapentacyclo[15.14.10.1^3,30^.1^7,11^.1^15,19^]tetratetraconta- 1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,12-dione acetone monosolvate
• Formula: C36 H45 N3 O11
• Calculated formula: C36 H45 N3 O11
• SMILES: O=C(C)C.O=C1NCc2cc3OCCOCCOCCOc4cc(cc(OCCOCCOCCOc(c3)c2)c4)CNC(=O)c2cc1cnc2
• Title of publication: 20,23,26,29,32,35,38,41-Octaoxa-5,9,13-triazapentacyclo[15.14.10.1^3,30^.1^7,11^.1^15,19^]tetratetraconta-1,3(42),7,9,11(44),15(43),16,18,30-nonaene-6,12-dione acetone monosolvate
• Authors of publication: Pan, Shaowu; Yang, Dengke; Yang, Yu; Jiang, Lasheng
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 1
• Pages of publication: o107
• a: 14.232 ± 0.003 Å
• b: 14.232 ± 0.003 Å
• c: 17.615 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3567.9 ± 1.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 78
• Hermann-Mauguin space group symbol: P 43
• Hall space group symbol: P 4cw
• Residual factor for all reflections: 0.104
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1409
• Weighted residual factors for all reflections included in the refinement: 0.1721
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes