Information card for entry 1565231

Structure parameters

• Chemical name: 1,3-diethyl-alloxazine
• Formula: C14 H14 N4 O2
• Calculated formula: C14 H14 N4 O2
• SMILES: O=C1N(C(=O)N(c2nc3c(nc12)cccc3)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: 13.3313 ± 0.0005 Å
• b: 5.0391 ± 0.0002 Å
• c: 19.8573 ± 0.0007 Å
• α: 90°
• β: 103.665 ± 0.002°
• γ: 90°
• Cell volume: 1296.21 ± 0.08 ų
• Cell temperature: 298.6 K
• Ambient diffraction temperature: 298.6 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: 0.0976
• Residual factor for significantly intense reflections: 0.0615
• Weighted residual factors for significantly intense reflections: 0.151
• Weighted residual factors for all reflections included in the refinement: 0.1684
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No