Information card for entry 4128816

Structure parameters

• Formula: C48 H24 O6
• Calculated formula: C48 H24 O6
• SMILES: Oc1cc2c(cc1O)c1c3ccccc3c3c4cc(O)c(O)cc4c4c5ccccc5c5c6cc(O)c(O)cc6c6c7ccccc7c2c2c1c3c4c5c62
• Title of publication: A Wavy Two-Dimensional Covalent Organic Framework from Core-Twisted Polycyclic Aromatic Hydrocarbons.
• Authors of publication: Martínez-Abadía, Marta; Stoppiello, Craig T.; Strutynski, Karol; Lerma-Berlanga, Belén; Martí-Gastaldo, Carlos; Saeki, Akinori; Melle-Franco, Manuel; Khlobystov, Andrei N.; Mateo-Alonso, Aurelio
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 36
• Pages of publication: 14403 - 14410
• a: 13.0079 ± 0.0006 Å
• b: 14.5518 ± 0.0005 Å
• c: 18.7581 ± 0.0007 Å
• α: 67.779 ± 0.004°
• β: 76.113 ± 0.004°
• γ: 79.561 ± 0.003°
• Cell volume: 3174.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.01 ± 0.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0989
• Residual factor for significantly intense reflections: 0.0784
• Weighted residual factors for significantly intense reflections: 0.2489
• Weighted residual factors for all reflections included in the refinement: 0.2681
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No