Information card for entry 7042812

Structure parameters

• Formula: C33 H26 N4 O
• Calculated formula: C33 H26 N4 O
• SMILES: O=C(c1nc(c(n1C)c1ccccc1)c1ccccc1)c1nc(c(n1C)c1ccccc1)c1ccccc1
• Title of publication: Formation of exceptionally weak C–C bonds by metal-templated pinacol coupling
• Authors of publication: Folkertsma, E.; Benthem, S. H.; Witteman, L.; van Slagmaat, C. A. M. R.; Lutz, M.; Klein Gebbink, R. J. M.; Moret, M.-E.
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 14.9079 ± 0.0003 Å
• b: 10.522 ± 0.0002 Å
• c: 16.5128 ± 0.0003 Å
• α: 90°
• β: 95.862 ± 0.001°
• γ: 90°
• Cell volume: 2576.67 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0921
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No