Information card for entry 4344796

Structure parameters

• Formula: C53 H52 I N P2 Zr
• Calculated formula: C53 H52 I N P2 Zr
• SMILES: I[Zr]12345([P](Cc6cc(cc7c8c(n2c67)c(cc(c8)C(C)(C)C)C3[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1)C[C]14=[CH]5C=CC=C1
• 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: 11.682 ± 0.006 Å
• b: 12.21 ± 0.007 Å
• c: 18.137 ± 0.008 Å
• α: 88.521 ± 0.008°
• β: 73.512 ± 0.01°
• γ: 65.768 ± 0.009°
• Cell volume: 2250 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.072
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0899
• Weighted residual factors for all reflections included in the refinement: 0.1021
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No