Information card for entry 4080995

Structure parameters

• Formula: C41 H54 N6 Ti
• Calculated formula: C41 H54 N6 Ti
• SMILES: [Ti]123456(N7CCCC7=[N]1c1cc(cc(c1)C)C)(N(N(c1ccccc1)c1ccccc1)C(=NC(C)C)N2C(C)C)[c]1([c]5([c]6([c]3([c]41C)C)C)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: 11.63073 ± 0.00017 Å
• b: 12.68153 ± 0.00015 Å
• c: 13.1652 ± 0.0002 Å
• α: 82.3061 ± 0.0011°
• β: 78.5139 ± 0.0013°
• γ: 82.9484 ± 0.0011°
• Cell volume: 1876.53 ± 0.05 ų
• Cell temperature: 115.01 ± 0.1 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: 0.0331
• Residual factor for significantly intense reflections: 0.0313
• Weighted residual factors for significantly intense reflections: 0.0844
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No