Information card for entry 1504617

Structure parameters

• Formula: C26 H24 N8 O4
• Calculated formula: C26 H24 N8 O4
• SMILES: O=C1OCc2nnn(c2)Cc2ccc(cc2)Cn2nnc(c2)COC(=O)c2cccc1c2.N#CC.N#CC
• Title of publication: Design, synthesis, and self-assembling properties of novel triazolophanes.
• Authors of publication: Haridas, V.; Lal, Kashmiri; Sharma, Yogesh K.; Upreti, Shailesh
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 1645 - 1647
• a: 8.2213 ± 0.0007 Å
• b: 10.3252 ± 0.0008 Å
• c: 15.6824 ± 0.0013 Å
• α: 103.531 ± 0.001°
• β: 96.67 ± 0.001°
• γ: 103.309 ± 0.001°
• Cell volume: 1239.01 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0456
• Residual factor for significantly intense reflections: 0.041
• Weighted residual factors for significantly intense reflections: 0.1103
• Weighted residual factors for all reflections included in the refinement: 0.1139
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No