Information card for entry 4346205

Structure parameters

• Formula: C57 H72 N4 O3 Ti3
• Calculated formula: C57 H72 N4 O3 Ti3
• SMILES: [c]12([c]3([c]4([c]5([c]1(C)[Ti]162345C(=C=Nc2c(cccc2C)C)N(c2c(cccc2C)C)[Ti]2345([c]7([c]3([c]4([c]5([c]72C)C)C)C)C)(O1)O[Ti]1234([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)(N=C=Nc1c(cccc1C)C)O6)C)C)C)C
• 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: 15.324 ± 0.002 Å
• b: 14.14 ± 0.007 Å
• c: 25.099 ± 0.009 Å
• α: 90°
• β: 90.201 ± 0.019°
• γ: 90°
• Cell volume: 5438 ± 3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.142
• Residual factor for significantly intense reflections: 0.0815
• Weighted residual factors for significantly intense reflections: 0.1882
• Weighted residual factors for all reflections included in the refinement: 0.2316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No