Information card for entry 4069350

Structure parameters

• Formula: C53 H84 N8 Ti2
• Calculated formula: C48 H72 N8 Ti2
• SMILES: C1(=N\c2cc(cc(c2)C)C)/CCCN1[Ti]1234567([c]8([c]1([c]2([c]3([c]48C)C)C)C)C)N(N(C)C)[Ti]12347([c]7([c]4([c]3([c]2([c]17C)C)C)C)C)(N5[N]6(C)C)N1/C(=N/c2cc(cc(c2)C)C)CCC1
• Title of publication: Titanium Hydrazinediido Half-Sandwich Complexes: Highly Active Catalysts for the Hydrohydrazination of Terminal Alkynes at Ambient Temperature
• Authors of publication: Weitershaus, Katharina; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 12
• Pages of publication: 3381
• a: 10.5635 ± 0.0013 Å
• b: 16.591 ± 0.002 Å
• c: 29.458 ± 0.004 Å
• α: 90°
• β: 96.168 ± 0.002°
• γ: 90°
• Cell volume: 5132.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0828
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1222
• Weighted residual factors for all reflections included in the refinement: 0.1383
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No