Information card for entry 2210699

Structure parameters

• Chemical name: [Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(2,4,6- tri-tert-butylphenolato)titanium toluene solvate
• Formula: C61 H77 B Cl2 N6 O Ti
• Calculated formula: C61 H77 B Cl2 N6 O Ti
• SMILES: [BH]12[n]3ccc(c4c(cc(cc4C)C)C)[n]3[Ti](Cl)(Cl)([n]3c(cc[n]13)c1c(cc(cc1C)C)C)([n]1ccc(c3c(cc(cc3C)C)C)[n]21)Oc1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C.Cc1ccccc1
• Title of publication: [Bis(3-mesitylpyrazol-1-yl)(5-mesitylpyrazol-1-yl)borohydrido]dichloro(2,4,6- tri-<i>tert</i>-butylphenolato)titanium 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: 10
• Pages of publication: m2455 - m2456
• a: 9.9124 ± 0.0015 Å
• b: 13.656 ± 0.002 Å
• c: 23.488 ± 0.003 Å
• α: 74.082 ± 0.003°
• β: 88.828 ± 0.003°
• γ: 71.303 ± 0.003°
• Cell volume: 2888.2 ± 0.7 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1081
• Residual factor for significantly intense reflections: 0.0706
• Weighted residual factors for significantly intense reflections: 0.1464
• Weighted residual factors for all reflections included in the refinement: 0.1617
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No