Information card for entry 7707848

Structure parameters

• Formula: C54 H55 B F15 N3 Ti
• Calculated formula: C54 H55 B F15 N3 Ti
• SMILES: [Ti](N(C(C)(C)C)c1cc(cc(c1)C)C)(N(C(C)(C)C)c1cc(cc(c1)C)C)N(C(C)(C)C)c1cc(cc(c1)C)C.c1(c(c(c(c(c1F)F)F)F)F)[BH](c1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Dihydrogen cleavage by a dimetalloxycarbene-borane frustrated Lewis pair.
• Authors of publication: Paparo, Albert; Nguyen, Anh L. P.; Silvia, Jared S.; Spaniol, Thomas P.; Maron, Laurent; Cummins, Christopher C.; Okuda, Jun
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2021
• Journal volume: 50
• Journal issue: 31
• Pages of publication: 10692 - 10695
• a: 17.895 ± 0.003 Å
• b: 14.464 ± 0.002 Å
• c: 19.87 ± 0.003 Å
• α: 90°
• β: 96.448 ± 0.004°
• γ: 90°
• Cell volume: 5110.5 ± 1.4 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: 0.0808
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1181
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No