Information card for entry 2022515

Structure parameters

• Common name: Trioxazolo[2^3^]metacyclophane
• Chemical name: Trioxazolo[2^3^]metacyclophane
• Formula: C27 H15 N3 O3
• Calculated formula: C27 H15 N3 O3
• SMILES: o1cnc2c1c1cccc(c1)c1ncoc1c1cccc(c1)c1ncoc1c1cccc2c1
• Title of publication: Trioxazolo[2^3^]metacyclophane: synthesis, structural analysis, and optical properties
• Authors of publication: Yu, Hao; Gray, Danielle L.; Woods, Toby J.; Moore, Jeffrey S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2022
• Journal volume: 78
• Journal issue: 2
• a: 14.1863 ± 0.0004 Å
• b: 7.4446 ± 0.0002 Å
• c: 18.338 ± 0.0005 Å
• α: 90°
• β: 90.3606 ± 0.001°
• γ: 90°
• Cell volume: 1936.66 ± 0.09 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0454
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0907
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes