Information card for entry 1554588

Structure parameters

• Formula: C40 H59 Cl N2 P2 Zr
• Calculated formula: C40 H59 Cl N2 P2 Zr
• SMILES: [Zr]1234(Cl)([P](Cc5cc(cc6c7c(n2c56)c(cc(c7)C(C)(C)C)C3[P]1(C(C)C)C(C)C)C(C)(C)C)(C(C)C)C(C)C)[n]1c4cccc1C
• 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: 11.9355 ± 0.0004 Å
• b: 12.1743 ± 0.0004 Å
• c: 15.3187 ± 0.0004 Å
• α: 112.686 ± 0.003°
• β: 97.711 ± 0.002°
• γ: 98.63 ± 0.003°
• Cell volume: 1984.93 ± 0.12 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: 0.0572
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0684
• Goodness-of-fit parameter for all reflections included in the refinement: 0.924
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No