Information card for entry 1559894

Structure parameters

• Formula: C18 H22 N6 O
• Calculated formula: C18 H22 N6 O
• SMILES: O=C(c1ccc(N)cc1)CCCCCn1nnc(c1)Cn1nccc1
• Title of publication: Carbon supported hybrid catalysts for controlled product selectivity in the hydrosilylation of alkynes
• Authors of publication: Roemer, Max; Gonçales, Vinicius R.; Keaveney, Sinead T.; Pernik, Indrek; Lian, Jiaxin; Downes, James; Gooding, J. Justin; Messerle, Barbara A.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1888 - 1898
• a: 14.654 ± 0.0014 Å
• b: 7.0476 ± 0.0007 Å
• c: 17.0806 ± 0.0019 Å
• α: 90°
• β: 91.653 ± 0.004°
• γ: 90°
• Cell volume: 1763.3 ± 0.3 ų
• Cell temperature: 149.95 K
• Ambient diffraction temperature: 149.95 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: 0.0903
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1202
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No