Information card for entry 4080994

Structure parameters

• Formula: C39 H53 N5 Ti
• Calculated formula: C39 H53 N5 Ti
• SMILES: [Ti]1234(=NN(c5ccccc5)c5ccc(cc5)C)([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)([NH2]C(C)(C)C)N1CCCC\1=N/c1cc(cc(c1)C)C
• Title of publication: Titanium-Catalyzed Hydrohydrazination of Carbodiimides
• Authors of publication: Schweizer, Peter D.; Wadepohl, Hubert; Gade, Lutz H.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 13
• Pages of publication: 3697
• a: 12.0332 ± 0.0003 Å
• b: 13.233 ± 0.0003 Å
• c: 13.8121 ± 0.0003 Å
• α: 102.414 ± 0.002°
• β: 101.959 ± 0.002°
• γ: 116.935 ± 0.003°
• Cell volume: 1793.94 ± 0.1 ų
• Cell temperature: 115 ± 1 K
• Ambient diffraction temperature: 115 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1059
• Weighted residual factors for all reflections included in the refinement: 0.1073
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No