Information card for entry 7205429

Structure parameters

• Chemical name: But-2-yne-1,4-diyl bis(2,3,4,5,6-pentafluorophenylcarbonate)
• Formula: C18 H4 F10 O6
• Calculated formula: C18 H4 F10 O6
• SMILES: c1(c(c(c(c(c1OC(=O)OCC#CCOC(=O)Oc1c(c(c(c(c1F)F)F)F)F)F)F)F)F)F
• 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: 16.3233 ± 0.0005 Å
• b: 9.9385 ± 0.0004 Å
• c: 10.9883 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1782.62 ± 0.11 ų
• Cell temperature: 90 ± 1 K
• Ambient diffraction temperature: 90 ± 1 K
• Number of distinct elements: 4
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0416
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.0586
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation probe: neutron
• Diffraction radiation wavelength: 0.7 Å
• Diffraction radiation type: Neutron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No