Information card for entry 4344795

Structure parameters

• Formula: C45 H70 Cl N O P2 Ti
• Calculated formula: C45 H70 Cl N O P2 Ti
• SMILES: [Ti]12(Cl)([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)=Cc1ccccc1.O(CC)CC
• 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: 12.2879 ± 0.0002 Å
• b: 14.4319 ± 0.0003 Å
• c: 25.2891 ± 0.0006 Å
• α: 90°
• β: 97.09 ± 0.002°
• γ: 90°
• Cell volume: 4450.42 ± 0.16 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0931
• Residual factor for significantly intense reflections: 0.0741
• Weighted residual factors for significantly intense reflections: 0.1881
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.075
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No