Information card for entry 2004248

Structure parameters

• Chemical name: Tricyclo[22.2.2.2^11,14^]triaconta-11,13,24,26,27,29-hexaene-6,19-dione
• Formula: C30 H40 O2
• Calculated formula: C30 H40 O2
• SMILES: O=C1CCCCc2ccc(cc2)CCCCC(=O)CCCCc2ccc(CCCC1)cc2
• Title of publication: Tricyclo[22.2.2.2^11,14^]triaconta-11,13,24,26,27,29-hexaene-6,19-dione
• Authors of publication: Rettig, S. J.; Scheffer, J. R.; Trotter, J.; Yang, J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 12
• Pages of publication: 2687 - 2688
• a: 9.92 ± 0.0007 Å
• b: 11.2088 ± 0.0008 Å
• c: 11.7547 ± 0.0006 Å
• α: 90°
• β: 96.931 ± 0.005°
• γ: 90°
• Cell volume: 1297.47 ± 0.15 ų
• Cell temperature: 294.2 K
• Ambient diffraction temperature: 294 K
• Number of distinct elements: 3
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for all reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0366
• Goodness-of-fit parameter for significantly intense reflections: 2.339
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No