Information card for entry 4134704

Structure parameters

• Common name: Cp2TitBuNCHNtBuOTf
• Formula: C20 H29 F3 N2 O3 S Ti
• Calculated formula: C20 H29 F3 N2 O3 S Ti
• Title of publication: Cp₂Ti(κ²<i>-</i>^<i>t</i>BuNCN^<i>t</i>Bu): A Complex with an Unusual κ² Coordination Mode of a Heterocumulene Featuring a Free Carbene.
• Authors of publication: Beaumier, Evan P.; Gordon, Christopher P.; Harkins, Robin P.; McGreal, Meghan E.; Wen, Xuelan; Copéret, Christophe; Goodpaster, Jason D.; Tonks, Ian A.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 17
• Pages of publication: 8006 - 8018
• a: 13.4491 ± 0.0011 Å
• b: 16.3991 ± 0.0014 Å
• c: 20.2594 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4468.3 ± 0.6 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0684
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.0984
• Weighted residual factors for all reflections included in the refinement: 0.1054
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No