Information card for entry 4089415

Structure parameters

• Formula: C42 H67 N3 O2 Ti
• Calculated formula: C42 H67 N3 O2 Ti
• SMILES: [Ti]12(Oc3c(cc(cc3c3[n]2c(ccc3)c2cc(cc(c2O1)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)(N(C)C)N(C)C.CCCCC
• Title of publication: Alkyne Hydroamination and Trimerization with Titanium Bis(phenolate)pyridine Complexes: Evidence for Low-Valent Titanium Intermediates and Synthesis of an Ethylene Adduct of Titanium(II)
• Authors of publication: Tonks, Ian A.; Meier, Josef C.; Bercaw, John E.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 12
• Pages of publication: 3451
• a: 13.9103 ± 0.0006 Å
• b: 10.2228 ± 0.0004 Å
• c: 28.5988 ± 0.0012 Å
• α: 90°
• β: 90.995 ± 0.003°
• γ: 90°
• Cell volume: 4066.2 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1168
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.764
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No