Information card for entry 1554591

Structure parameters

• Formula: C57 H80 Cl N3 P2 Zr
• Calculated formula: C52 H68 Cl N3 P2 Zr
• Title of publication: Dehydrogenative coupling of 4-substituted pyridines mediated by a zirconium(ii) synthon: reaction pathways and dead ends.
• Authors of publication: Merz, Lukas S.; Wadepohl, Hubert; Clot, Eric; Gade, Lutz H.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 23
• Pages of publication: 5223 - 5232
• a: 12.6621 ± 0.0002 Å
• b: 18.1002 ± 0.0003 Å
• c: 23.9357 ± 0.0003 Å
• α: 100.866 ± 0.0012°
• β: 95.4948 ± 0.0013°
• γ: 103.491 ± 0.0014°
• Cell volume: 5182.35 ± 0.14 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.0787
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1213
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No