Information card for entry 4344794

Structure parameters

• Formula: C34 H54 I3 N P2 Zr
• Calculated formula: C34 H54 I3 N P2 Zr
• SMILES: I[Zr]12(I)(I)[P](Cc3cc(cc4c5c(n2c34)c(cc(c5)C(C)(C)C)C[P]1(C(C)C)C(C)C)C(C)(C)C)(C(C)C)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: 13.12353 ± 0.00013 Å
• b: 13.48168 ± 0.00012 Å
• c: 22.15079 ± 0.00019 Å
• α: 90°
• β: 92.1938 ± 0.0008°
• γ: 90°
• Cell volume: 3916.21 ± 0.06 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0495
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.1041
• Weighted residual factors for all reflections included in the refinement: 0.1072
• Goodness-of-fit parameter for all reflections included in the refinement: 1.083
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No