Information card for entry 7042692

Structure parameters

• Formula: C62 H69 B N P2 Zr
• Calculated formula: C50 H54 B N P2 Zr
• SMILES: [ZrH]123([H][B](CC)(CC)CC)[P](c4c(cccc4)C[N]2=[CH]3c2c([P]1(c1ccccc1)c1ccccc1)cccc2)(c1ccccc1)c1ccccc1.c1ccccc1
• 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: 17.3823 ± 0.0005 Å
• b: 17.7265 ± 0.0005 Å
• c: 21.7567 ± 0.0005 Å
• α: 67.552 ± 0.002°
• β: 66.932 ± 0.002°
• γ: 66.047 ± 0.003°
• Cell volume: 5435.2 ± 0.3 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0758
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1148
• Weighted residual factors for all reflections included in the refinement: 0.1247
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No