Information card for entry 7042694

Structure parameters

• Formula: C45 H40 Hf I3 N P2
• Calculated formula: C45 H40 Hf I3 N P2
• SMILES: [Hf]12(I)(I)(I)[P](Cc3c(N2c2c(C[P]1(c1ccccc1)c1ccccc1)cccc2)cccc3)(c1ccccc1)c1ccccc1.c1(ccccc1)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: 12.3761 ± 0.0002 Å
• b: 17.07238 ± 0.00016 Å
• c: 20.163 ± 0.0003 Å
• α: 90°
• β: 101.943 ± 0.0013°
• γ: 90°
• Cell volume: 4168.01 ± 0.1 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/c 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.161
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No