Information card for entry 7019705

Structure parameters

• Chemical name: 1-(3,5-difluoro-9H-fluoren-9-ylidene)-1-(4-(methyl)phenylthio)- 2,2-di(ethoxycarbonyl)-ethane
• Formula: C28 H24 F2 O4 S
• Calculated formula: C28 H24 F2 O4 S
• SMILES: C(=C1c2ccc(cc2c2cc(ccc12)F)F)(C(C(=O)OCC)C(=O)OCC)Sc1ccc(cc1)C
• 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: 7.9304 ± 0.0017 Å
• b: 12.5572 ± 0.0016 Å
• c: 13.327 ± 0.004 Å
• α: 98.06 ± 0.02°
• β: 104.24 ± 0.02°
• γ: 105.687 ± 0.012°
• Cell volume: 1207.7 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.061
• Residual factor for significantly intense reflections: 0.0452
• Weighted residual factors for significantly intense reflections: 0.1106
• Weighted residual factors for all reflections included in the refinement: 0.1207
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No