Information card for entry 4516649

Structure parameters

• Chemical name: 2,4,6-Tris(4-dihydroxyborylphenyl)-1,3,5-triazine
• Formula: C27 H30 B3 N3 O9
• Calculated formula: C27 H30 B3 N3 O9
• SMILES: B(c1ccc(c2nc(nc(n2)c2ccc(B(O)O)cc2)c2ccc(B(O)O)cc2)cc1)(O)O.CC(=O)C.C(=O)(C)C.O
• Title of publication: Hybrid Triazine-Boron Two-Dimensional Covalent Organic Frameworks: Synthesis, Characterization, and DFT Approach to Layer Interaction Energies.
• Authors of publication: Gontarczyk, Krzysztof; Bury, Wojciech; Serwatowski, Janusz; Wieciński, Piotr; Woźniak, Krzysztof; Durka, Krzysztof; Luliński, Sergiusz
• Journal of publication: ACS applied materials & interfaces
• Year of publication: 2017
• Journal volume: 9
• Journal issue: 36
• Pages of publication: 31129 - 31141
• a: 15.255 ± 0.004 Å
• b: 15.812 ± 0.007 Å
• c: 16.019 ± 0.011 Å
• α: 61.29 ± 0.06°
• β: 71.61 ± 0.04°
• γ: 83 ± 0.03°
• Cell volume: 3214 ± 3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 ± 0.12 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.4385
• Residual factor for significantly intense reflections: 0.2814
• Weighted residual factors for significantly intense reflections: 0.5621
• Weighted residual factors for all reflections included in the refinement: 0.6496
• Goodness-of-fit parameter for all reflections included in the refinement: 1.361
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No