Information card for entry 7042701

Structure parameters

• Formula: C52 H45 N P2 Zr
• Calculated formula: C52 H45 N P2 Zr
• SMILES: [Zr]123([P](C3c3ccccc3N2c2c(C[P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1)(Cc1ccccc1)Cc1ccccc1
• 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: 14.04739 ± 0.00015 Å
• b: 12.35375 ± 0.00014 Å
• c: 28.0234 ± 0.0003 Å
• α: 90°
• β: 98.1365 ± 0.001°
• γ: 90°
• Cell volume: 4814.17 ± 0.09 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0643
• Residual factor for significantly intense reflections: 0.0553
• Weighted residual factors for significantly intense reflections: 0.1086
• Weighted residual factors for all reflections included in the refinement: 0.1118
• Goodness-of-fit parameter for all reflections included in the refinement: 1.19
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No