Information card for entry 7205430

Structure parameters

• Chemical name: But-2-yne-1,4-diyl bis(4-fluorophenylcarbonate)
• Formula: C18 H12 F2 O6
• Calculated formula: C18 H12 F2 O6
• SMILES: C(#CCOC(=O)Oc1ccc(cc1)F)COC(=O)Oc1ccc(F)cc1
• Title of publication: Crystal structures of fluorinated aryl biscarbonates and a biscarbamate: a counterpoise between weak intermolecular interactions and molecular symmetry
• Authors of publication: Dikundwar, Amol G.; Venkateswarlu, Ch.; Piltz, Ross O.; Chandrasekaran, Srinivasan; Guru Row, Tayur N.
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 5
• Pages of publication: 1531
• a: 14.2326 ± 0.0014 Å
• b: 4.0156 ± 0.0005 Å
• c: 13.8877 ± 0.0012 Å
• α: 90°
• β: 98.5 ± 0.009°
• γ: 90°
• Cell volume: 785 ± 0.14 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• 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: 0.0477
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0864
• Weighted residual factors for all reflections included in the refinement: 0.0899
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No