Information card for entry 7019703

Structure parameters

• Chemical name: 1-(1,3-di(tert-butyl)imidazol-3-ium-2-yl)-1-(9H-3,6-difluoro- fluoren-9-yl-8a-ide)-2,2-di(ethoxycarbonyl)ethane
• Formula: C32 H36 F2 N2 O4
• Calculated formula: C32 H36 F2 N2 O4
• SMILES: Fc1ccc2C(c3c(c2c1)cc(F)cc3)=C(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: 13.9352 ± 0.0018 Å
• b: 18.6325 ± 0.0014 Å
• c: 21.797 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5659.5 ± 1.1 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0881
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1081
• Weighted residual factors for all reflections included in the refinement: 0.1245
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No