Information card for entry 7042817

Structure parameters

• Formula: C33 H26 Cl2 N4 O Zn
• Calculated formula: C33 H26 Cl2 N4 O Zn
• SMILES: [Zn]1(Cl)(Cl)[n]2c(C(=O)c3[n]1c(c(n3C)c1ccccc1)c1ccccc1)n(c(c2c1ccccc1)c1ccccc1)C
• 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: 9.8959 ± 0.0003 Å
• b: 10.4838 ± 0.0003 Å
• c: 14.8613 ± 0.0004 Å
• α: 85.874 ± 0.002°
• β: 71.593 ± 0.002°
• γ: 81.046 ± 0.002°
• Cell volume: 1444.67 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0293
• Residual factor for significantly intense reflections: 0.0236
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0603
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No