Information card for entry 7019698

Structure parameters

• Chemical name: 1,1-di(ethoxycarbonyl)-2-(9H-fluoren-9-ylidene)-ethene
• Formula: C21 H18 O4
• Calculated formula: C21 H18 O4
• SMILES: O=C(OCC)C(=C=C1c2ccccc2c2ccccc12)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: 9.5811 ± 0.0007 Å
• b: 20.936 ± 0.0019 Å
• c: 9.7491 ± 0.0007 Å
• α: 90°
• β: 115.659 ± 0.006°
• γ: 90°
• Cell volume: 1762.7 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 3
• 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: 0.1006
• Residual factor for significantly intense reflections: 0.0656
• Weighted residual factors for significantly intense reflections: 0.1703
• Weighted residual factors for all reflections included in the refinement: 0.1922
• Goodness-of-fit parameter for all reflections included in the refinement: 1.194
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No