Information card for entry 7019700

Structure parameters

• Chemical name: 1-(1,3-di(tert-butyl)imidazol-3-ium-2-yl)-1-(9H-fluoren-9-yl-8a-ide)- 2,2-di(ethoxycarbonyl)ethane
• Formula: C32 H38 N2 O4
• Calculated formula: C32 H38 N2 O4
• SMILES: O=C(OCC)C(=C([C-]1c2c(c3c1cccc3)cccc2)c1n(cc[n+]1C(C)(C)C)C(C)(C)C)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: 13.7855 ± 0.0013 Å
• b: 18.3094 ± 0.0012 Å
• c: 21.682 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5472.6 ± 0.8 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• 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: 0.0669
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.1162
• Weighted residual factors for all reflections included in the refinement: 0.1296
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No