Information card for entry 1554590

Structure parameters

• Formula: C52 H82 Cl N5 O P2 Zr
• Calculated formula: C52 H82 Cl N5 O P2 Zr
• SMILES: [Zr]1234(Cl)([P](C3c3cc(cc5c6c([n]2c35)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]1[c]4cc(N(C)C)cc1)[n]1ccc(N(C)C)cc1.O(CC)CC
• 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: 37.6269 ± 0.0007 Å
• b: 12.5284 ± 0.0003 Å
• c: 22.9308 ± 0.0004 Å
• α: 90°
• β: 99.4621 ± 0.0019°
• γ: 90°
• Cell volume: 10662.6 ± 0.4 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.094
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.0987
• Weighted residual factors for all reflections included in the refinement: 0.1124
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No