Information card for entry 1565232

Structure parameters

• Chemical name: 1,3-diethyl-6,9-diphenylalloxazine
• Formula: C26 H22 N4 O2
• Calculated formula: C26 H22 N4 O2
• SMILES: O=C1N(C(=O)N(c2nc3c(nc12)c(c1ccccc1)ccc3c1ccccc1)CC)CC
• Title of publication: A flavin-inspired covalent organic framework for photocatalytic alcohol oxidation
• Authors of publication: Trenker, Stefan; Grunenberg, Lars; Banerjee, Tanmay; Savasci, Gökcen; Poller, Laura M.; Muggli, Katharina I. M.; Haase, Frederik; Ochsenfeld, Christian; Lotsch, Bettina V.
• Journal of publication: Chemical Science
• Year of publication: 2021
• a: 8.4529 ± 0.0006 Å
• b: 10.7933 ± 0.0006 Å
• c: 13.352 ± 0.0008 Å
• α: 67.316 ± 0.002°
• β: 71.863 ± 0.003°
• γ: 87.153 ± 0.003°
• Cell volume: 1064.65 ± 0.12 ų
• Cell temperature: 298.7 K
• Ambient diffraction temperature: 298.7 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: 0.1381
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1419
• Weighted residual factors for all reflections included in the refinement: 0.1691
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No