Information card for entry 2241648

Structure parameters

• Chemical name: 26-(4-Methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.0^2,7^.0^18,23^]hexacosa-2,4,6,18(23),19,21,24(1),25,27-nonaene
• Formula: C30 H29 N O4
• Calculated formula: C30 H29 N O4
• SMILES: O1CCOCCOCCOc2c(c3cc(cc(c4c1cccc4)n3)c1ccc(cc1)C)cccc2
• Title of publication: Crystal structure of 26-(4-methylphenyl)-8,11,14,17-tetraoxa-28-azatetracyclo[22.3.1.0^2,7^.0^18,23^]hexacosa-2,4,6,18(23),19,21,24(1),25,27-nonaene
• Authors of publication: Tran, T. Thanh Van; Anh, Le Tuan; Nguyen, Hung Huy; Truong, Hong Hieu; Soldatenkov, Anatoly T.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 5
• Pages of publication: 663 - 666
• a: 10.0819 ± 0.0004 Å
• b: 10.4531 ± 0.0004 Å
• c: 23.6016 ± 0.0009 Å
• α: 90°
• β: 100.607 ± 0.001°
• γ: 90°
• Cell volume: 2444.8 ± 0.16 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0539
• Residual factor for significantly intense reflections: 0.0396
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes