Information card for entry 7103993

Structure parameters

• Common name: bis(dimethylamido)(5,5- dipropyldipyrrolylmethane)titanium(IV)
• Formula: C19 H32 N4 Ti
• Calculated formula: C19 H32 N4 Ti
• SMILES: [Ti]12345([n]6[cH]2[cH]3[cH]4[c]56C(c2n1ccc2)(CCC)CCC)(N(C)C)N(C)C
• Title of publication: Titanium dipyrrolylmethane derivatives: rapid intermolecular alkyne hydroamination
• Authors of publication: Shi, Yanhui; Hall, Christopher; Ciszewski, James T.; Cao, Changsheng; Odom, Aaron L.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2003
• Journal issue: 5
• Pages of publication: 586 - 587
• a: 9.944 ± 0.0014 Å
• b: 15.266 ± 0.002 Å
• c: 13.696 ± 0.002 Å
• α: 90°
• β: 93.252 ± 0.003°
• γ: 90°
• Cell volume: 2075.8 ± 0.5 ų
• Cell temperature: 446 ± 2 K
• Ambient diffraction temperature: 446 ± 2 K
• Number of distinct elements: 4
• 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: 0.1837
• Residual factor for significantly intense reflections: 0.0876
• Weighted residual factors for significantly intense reflections: 0.2273
• Weighted residual factors for all reflections included in the refinement: 0.3346
• Goodness-of-fit parameter for all reflections included in the refinement: 0.971
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No