Information card for entry 4344802

Structure parameters

• Formula: C49 H54 Cl2 N P3 Zr
• Calculated formula: C49 H54 Cl2 N P3 Zr
• SMILES: [Zr]123(Cl)(Cl)([P](Cc4cc(cc5c6c(n2c45)c(cc(c6)C(C)(C)C)C3[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1)[P](C)(C)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: 12.87889 ± 0.00017 Å
• b: 14.18501 ± 0.00018 Å
• c: 16.2618 ± 0.0002 Å
• α: 66.3864 ± 0.0012°
• β: 85.4794 ± 0.0011°
• γ: 75.2037 ± 0.0011°
• Cell volume: 2630.88 ± 0.06 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: 0.0513
• Residual factor for significantly intense reflections: 0.0408
• Weighted residual factors for significantly intense reflections: 0.1026
• Weighted residual factors for all reflections included in the refinement: 0.1079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No