Information card for entry 7116962

Structure parameters

• Common name: triazolophane
• Formula: C26 H28 N8 O2
• Calculated formula: C26 H28 N8 O2
• SMILES: O=C1NCc2nnn(c2)Cc2ccc(cc2)Cn2nnc(c2)CNC(=O)c2cc1cc(c2)C(C)(C)C
• Title of publication: Self-assembling triazolophanes: from croissants through donuts to spherical vesicles
• Authors of publication: Haridas, V.; Sapala, Appa Rao; Jasinski, Jerry P.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2015
• Journal volume: 51
• Journal issue: 32
• Pages of publication: 6905 - 6908
• a: 9.5863 ± 0.0004 Å
• b: 13.8917 ± 0.0007 Å
• c: 20.1426 ± 0.0008 Å
• α: 83.305 ± 0.004°
• β: 76.31 ± 0.004°
• γ: 81.1 ± 0.004°
• Cell volume: 2565.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0913
• Residual factor for significantly intense reflections: 0.0738
• Weighted residual factors for significantly intense reflections: 0.1947
• Weighted residual factors for all reflections included in the refinement: 0.2114
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Duplicate of: 7116960
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No