Information card for entry 4084764

Structure parameters

• Formula: C31 H34 Cl N Ti
• Calculated formula: C31 H34 Cl N Ti
• SMILES: [Ti]1234567(Cl)([N](=[C]5([c]56[cH]7cc(cc5)C)c5ccc(cc5)C)c5ccccc5)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C
• Title of publication: Aromatic Imines in the Titanocene Coordination Sphere—Titanaaziridine vs 1-Aza-2-titanacyclopent-4-ene Structures
• Authors of publication: Loose, Florian; Plettenberg, Inka; Haase, Detlev; Saak, Wolfgang; Schmidtmann, Marc; Schäfer, André; Müller, Thomas; Beckhaus, Rüdiger
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 23
• Pages of publication: 6785
• a: 16.4824 ± 0.0004 Å
• b: 8.1061 ± 0.0002 Å
• c: 39.8669 ± 0.0011 Å
• α: 90°
• β: 100.262 ± 0.001°
• γ: 90°
• Cell volume: 5241.3 ± 0.2 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0888
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No