Information card for entry 2021077

Structure parameters

• Chemical name: Heptacyclo[8.6.6.6^2,9^.0^3,8^.0^11,16^.0^17,22^.0^23,28^]octacosa-3,5,7,11,13,15,17(22),18,20,23(28),24,26-dodecaene-1,9-carbaldehyde
• Formula: C30 H20 O2
• Calculated formula: C30 H20 O2
• SMILES: O=CC12c3ccccc3C(C3(c4ccccc4C2c2ccccc32)C=O)c2c1cccc2
• Title of publication: The [4+4] thermocyclization of 9-anthraldehyde: synthesis, crystal structure, experimental and theoretical UV spectra, natural bonding orbital analysis and prediction of third-order nonlinear optical properties
• Authors of publication: Zarei, Seyed Amir; Akhtari, Keivan; Piltan, Mohammad; Kamel, Shaaban M.; Mague, Joel T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2018
• Journal volume: 74
• Journal issue: 4
• a: 12.9627 ± 0.0003 Å
• b: 9.6666 ± 0.0002 Å
• c: 16.6887 ± 0.0004 Å
• α: 90°
• β: 105.217 ± 0.0011°
• γ: 90°
• Cell volume: 2017.86 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 3
• 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: 0.0825
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.1852
• Weighted residual factors for all reflections included in the refinement: 0.1969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes