Information card for entry 4346209

Structure parameters

• Formula: C44 H57 N O4 Ti3
• Calculated formula: C44 H57 N O4 Ti3
• SMILES: C(c1ccccc1C)(c1ccccc1)=N[Ti]12345([c]6([c]1([c]2([c]3([c]46C)C)C)C)C)O[Ti]12346([c]7([c]4([c]3([c]2([c]17C)C)C)C)C)O[Ti]1234([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)(O5)O6
• Title of publication: Carbon-nitrogen bond construction and carbon-oxygen double bond cleavage on a molecular titanium oxonitride: a combined experimental and computational study.
• Authors of publication: Carbó, Jorge J; García-López, Diego; González-Del Moral, Octavio; Martín, Avelino; Mena, Miguel; Santamaría, Cristina
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 19
• Pages of publication: 9401 - 9412
• a: 12.8055 ± 0.0014 Å
• b: 21.745 ± 0.003 Å
• c: 15.4291 ± 0.0014 Å
• α: 90°
• β: 103.121 ± 0.009°
• γ: 90°
• Cell volume: 4184.2 ± 0.8 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• 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: 0.1705
• Residual factor for significantly intense reflections: 0.0709
• Weighted residual factors for significantly intense reflections: 0.1503
• Weighted residual factors for all reflections included in the refinement: 0.1882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No