Information card for entry 2311557

Structure parameters

• Chemical name: (Diphenylamido-κ<i>N</i>){3-methyl-6-[(4-methylphenyl)(phenylazanidyl)methylidene]cyclohexa-2,4-dien-1-yl-κ^2^<i>N</i>,<i>C</i>^1^}(η^5^-pentamethylcyclopentadienyl)titanium(IV)
• Formula: C43 H44 N2 Ti
• Calculated formula: C43 H44 N2 Ti
• SMILES: [Ti]123456([N](c7ccccc7)=C(c7ccc(cc7)C)[c]76ccc(c[cH]75)C)(N(c5ccccc5)c5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Crystal structure of the η⁴-ketimine titanium complex (di-phenyl-amido-κ<i>N</i>){3-methyl-6-[(4-methyl-phen-yl)(phenyl-aza-nid-yl)methyl-idene]cyclo-hexa-2,4-dien-1-yl-κ²<i>N</i>,<i>C</i>¹}(η⁵-penta-methyl-cyclo-penta-dien-yl)titanium(IV).
• Authors of publication: Fischer, Malte; Schmidtmann, Marc; Beckhaus, Rüdiger
• Journal of publication: Acta crystallographica. Section E, Crystallographic communications
• Year of publication: 2018
• Journal volume: 74
• Journal issue: Pt 1
• Pages of publication: 34 - 37
• a: 20.0633 ± 0.0004 Å
• b: 20.0633 ± 0.0004 Å
• c: 16.8156 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6768.9 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0546
• Residual factor for significantly intense reflections: 0.0432
• Weighted residual factors for significantly intense reflections: 0.1031
• Weighted residual factors for all reflections included in the refinement: 0.1104
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No