Information card for entry 7102540

Structure parameters

• Formula: C36 H54 N4 Si2 Ti
• Calculated formula: C36 H54 N4 Si2 Ti
• Title of publication: Synthesis and structural characterization of an azatitanacyclobutene: the key intermediate in the catalytic anti-Markovnikov addition of primary amines to [small alpha]-alkynes.
• Authors of publication: Ward, Benjamin D; Maisse-Francois, Aline; Mountford, Philip; Gade, Lutz H
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2004
• Journal issue: 6
• Pages of publication: 704 - 705
• a: 9.915 ± 0.0002 Å
• b: 20.6148 ± 0.0004 Å
• c: 18.9685 ± 0.0005 Å
• α: 90°
• β: 104.045 ± 0.005°
• γ: 90°
• Cell volume: 3761.2 ± 0.1 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for all reflections: 0.189
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections: 1.187
• Goodness-of-fit parameter for all reflections included in the refinement: 1.262
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No