Information card for entry 7042696

Structure parameters

• Formula: C47 H45 Cl N O0.5 P2 Zr
• Calculated formula: C45 H40 Cl N P2 Zr
• SMILES: [Zr]1234567(Cl)([P](Cc8ccccc8N2c2c(C[P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1)[c]1([cH]4[cH]5[cH]6[cH]7[cH]31)C
• Title of publication: Benzylene-linked [PNP] scaffolds and their cyclometalated zirconium and hafnium complexes
• Authors of publication: Sietzen, Malte; Batke, Sonja; Antoni, Patrick W.; Wadepohl, Hubert; Ballmann, Joachim
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 18.9791 ± 0.0003 Å
• b: 11.1202 ± 0.00016 Å
• c: 38.2266 ± 0.0005 Å
• α: 90°
• β: 101.128 ± 0.0014°
• γ: 90°
• Cell volume: 7916.1 ± 0.2 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: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0479
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0759
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No