Information card for entry 2210100

Structure parameters

• Chemical name: [Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(5- mesitylpyrazole)titanium(III) toluene solvate
• Formula: C55 H62 B Cl2 N8 Ti
• Calculated formula: C55 H62 B Cl2 N8 Ti
• SMILES: [Ti]12(Cl)(Cl)([n]3[n](c(cc3)c3c(cc(cc3C)C)C)[BH]([n]3[n]1c(cc3)c1c(cc(cc1C)C)C)[n]1[n]2c(cc1)c1c(cc(cc1C)C)C)[n]1[nH]c(cc1)c1c(cc(cc1C)C)C.Cc1ccccc1
• Title of publication: [Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(5-mesitylpyrazole)titanium(III) toluene solvate
• Authors of publication: Michiue, Kenji; Steele, Ian M.; Jordan, Richard F.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: m2357 - m2358
• a: 13.137 ± 0.007 Å
• b: 17.277 ± 0.01 Å
• c: 24.824 ± 0.011 Å
• α: 90°
• β: 110.82 ± 0.03°
• γ: 90°
• Cell volume: 5266 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0918
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.117
• Weighted residual factors for all reflections included in the refinement: 0.1301
• Goodness-of-fit parameter for all reflections included in the refinement: 0.97
• Diffraction radiation wavelength: 0.55 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes