Information card for entry 1554589

Structure parameters

• Formula: C52 H78 Cl N3 P2 Zr
• Calculated formula: C52 H78 Cl N3 P2 Zr
• SMILES: [Zr]123(Cl)([P](Cc4cc(cc5c6c(n2c45)c(cc(c6)C(C)(C)C)C[P]1(C(C)C)C(C)C)C(C)(C)C)(C(C)C)C(C)C)[n]1ccc(cc1c1[n]3ccc(c1)C(C)(C)C)C(C)(C)C
• 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: 12.10234 ± 0.00018 Å
• b: 13.69809 ± 0.00019 Å
• c: 31.6606 ± 0.0004 Å
• α: 90°
• β: 91.0656 ± 0.0014°
• γ: 90°
• Cell volume: 5247.75 ± 0.13 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• 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: 0.0645
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1153
• Goodness-of-fit parameter for all reflections included in the refinement: 1.165
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No