Information card for entry 7131856

Structure parameters

• Formula: C116 H130 B4 Cl2 F40 N12 O5 Ti2
• Calculated formula: C116 H130 B4 Cl2 F40 N12 O5 Ti2
• Title of publication: A mononuclear, terminal titanium(III) imido.
• Authors of publication: Mohar, Jacob S.; Reinholdt, Anders; Keller, Taylor M.; Carroll, Patrick J.; Telser, Joshua; Mindiola, Daniel J.
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2023
• a: 9.6619 ± 0.0008 Å
• b: 17.3266 ± 0.0014 Å
• c: 18.7101 ± 0.0016 Å
• α: 89.065 ± 0.003°
• β: 85.916 ± 0.003°
• γ: 83.456 ± 0.003°
• Cell volume: 3103.8 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0951
• Residual factor for significantly intense reflections: 0.0521
• Weighted residual factors for significantly intense reflections: 0.1057
• Weighted residual factors for all reflections included in the refinement: 0.1214
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No