Information card for entry 4344799

Structure parameters

• Formula: C67 H67 N P2 Zr
• Calculated formula: C67 H67 N P2 Zr
• SMILES: [Zr]1234567([P](Cc9cc(cc%10c%11c(n2c9%10)c(cc(c%11)C(C)(C)C)C3[P]1(c1ccccc1)c1ccccc1)C(C)(C)C)(c1ccccc1)c1ccccc1)(C[C]14=[CH]5C=CC=C1)C[C]16=[CH]7C=CC=C1.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: 12.754 ± 0.005 Å
• b: 14.325 ± 0.006 Å
• c: 15.832 ± 0.007 Å
• α: 89.569 ± 0.01°
• β: 67.665 ± 0.011°
• γ: 88.024 ± 0.008°
• Cell volume: 2673.9 ± 1.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0777
• Weighted residual factors for all reflections included in the refinement: 0.0832
• 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: No
• Has Fobs: No