Information card for entry 7042693

Structure parameters

• Formula: C39.5 H35 Cl3 I3 N P2 Zr
• Calculated formula: C39.5 H35 Cl3 I3 N P2 Zr
• 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: 12.32855 ± 0.00016 Å
• b: 12.57691 ± 0.00019 Å
• c: 15.78601 ± 0.00014 Å
• α: 104.169 ± 0.001°
• β: 96.0145 ± 0.0009°
• γ: 116.07 ± 0.0014°
• Cell volume: 2067.45 ± 0.06 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0271
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0456
• Weighted residual factors for all reflections included in the refinement: 0.0471
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No