Information card for entry 7019697

Structure parameters

• Chemical name: 2-(1,3-di(tert-butyl)imidazol-3-ium-2-yl)- 1,1,3,3-tetra-ethyloxycarbonyl-propan-2-ide
• Formula: C26 H40 N2 O8
• Calculated formula: C26 H40 N2 O8
• SMILES: C(=C(C(=O)OCC)C(=O)OCC)(c1n(cc[n+]1C(C)(C)C)C(C)(C)C)[C-](C(=O)OCC)C(=O)OCC
• Title of publication: Synthesis and reactivity of electron poor allenes: formation of completely organic frustrated Lewis pairs.
• Authors of publication: Palomas, David; Holle, Sigrid; Inés, Blanca; Bruns, Hans; Goddard, Richard; Alcarazo, Manuel
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2012
• Journal volume: 41
• Journal issue: 30
• Pages of publication: 9073 - 9082
• a: 10.3691 ± 0.0005 Å
• b: 16.1875 ± 0.0009 Å
• c: 15.839 ± 0.001 Å
• α: 90°
• β: 95.356 ± 0.004°
• γ: 90°
• Cell volume: 2647 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0476
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.0919
• Weighted residual factors for all reflections included in the refinement: 0.0979
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No