Information card for entry 7042691

Structure parameters

• Formula: C49 H48 Cl N O P2 Zr
• Calculated formula: C49 H48 Cl N O P2 Zr
• SMILES: [Zr]123(Cl)([P](C3c3c(N2c2c(C[P]1(c1ccccc1)c1ccccc1)cccc2)cccc3)(c1ccccc1)c1ccccc1)Cc1ccccc1.O(CC)CC
• 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: 12.1149 ± 0.0002 Å
• b: 12.1996 ± 0.0002 Å
• c: 28.4817 ± 0.0004 Å
• α: 90°
• β: 91.1112 ± 0.0015°
• γ: 90°
• Cell volume: 4208.72 ± 0.11 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0677
• Residual factor for significantly intense reflections: 0.047
• Weighted residual factors for significantly intense reflections: 0.1104
• Weighted residual factors for all reflections included in the refinement: 0.1204
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No