Information card for entry 7019701

Structure parameters

• Chemical name: 1,1-di(ethoxycarbonyl)-2-(9H-3,6-difluoro-fluoren-9-ylidene)-ethene
• Formula: C21 H16 F2 O4
• Calculated formula: C21 H16 F2 O4
• SMILES: Fc1ccc2c(c1)c1c(ccc(F)c1)C2=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: 4.5285 ± 0.0002 Å
• b: 45.944 ± 0.002 Å
• c: 8.2961 ± 0.0004 Å
• α: 90°
• β: 101.41 ± 0.003°
• γ: 90°
• Cell volume: 1691.95 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0671
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.1368
• Weighted residual factors for all reflections included in the refinement: 0.1465
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: Cu-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No