Information card for entry 4344801

Structure parameters

• Formula: C81 H82 K N P2 Zr
• Calculated formula: C81 H82 K N P2 Zr
• SMILES: [Zr]123([P](Cc4cc(cc5c6c(n2c45)c(cc(c6)C(C)(C)C)C3[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1)(Cc1ccccc1)(Cc1ccccc1)Cc1ccccc1.[K+].Cc1ccccc1.c1(ccccc1)C
• Title of publication: Synthesis and Reactivity of Group 4 Metal Benzyl Complexes Supported by Carbazolide-Based PNP Pincer Ligands.
• Authors of publication: Plundrich, Gudrun T.; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 55
• Journal issue: 1
• Pages of publication: 353
• a: 14.702 ± 0.007 Å
• b: 19.615 ± 0.009 Å
• c: 24.125 ± 0.011 Å
• α: 90°
• β: 102.907 ± 0.012°
• γ: 90°
• Cell volume: 6781 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 1 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0611
• Residual factor for significantly intense reflections: 0.0384
• Weighted residual factors for significantly intense reflections: 0.0855
• Weighted residual factors for all reflections included in the refinement: 0.0967
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No