Information card for entry 4345480

Structure parameters

• Common name: trichloro[tris(3,5-dimethylpyrazolyl)borato]titanate(III)
• Formula: C23 H42 B Cl3 N7 Ti
• Calculated formula: C23 H42 B Cl3 N7 Ti
• SMILES: [Ti]12(Cl)([n]3n([BH](n4[n]1c(C)cc4C)n1[n]2c(cc1C)C)c(cc3C)C)(Cl)Cl.CC[N+](CC)(CC)CC
• Title of publication: Titanium(III) Member of the Family of Trigonal Building Blocks with Scorpionate and Cyanide Ligands.
• Authors of publication: Brown, Andrew; Saber, Mohamed; Van den Heuvel, Willem; Schulte, Kelsey; Soncini, Alessandro; Dunbar, Kim R.
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1031 - 1035
• a: 17.669 ± 0.004 Å
• b: 10.41 ± 0.002 Å
• c: 17.024 ± 0.003 Å
• α: 90°
• β: 111.44 ± 0.03°
• γ: 90°
• Cell volume: 2914.6 ± 1.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0919
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for significantly intense reflections: 0.1563
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.973
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No