Information card for entry 7205432

Structure parameters

• Common name: Hexa-2,4-diyne-1,6-diyl bis(2,3,4,5,6-pentafluorophenylcarbonate)
• Chemical name: Hexa-2,4-diyne-1,6-diyl bis(2,3,4,5,6-pentafluorophenylcarbonate)
• Formula: C20 H4 F10 O6
• Calculated formula: C20 H4 F10 O6
• SMILES: C(#CCOC(=O)Oc1c(c(c(c(F)c1F)F)F)F)C#CCOC(=O)Oc1c(c(c(c(F)c1F)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: 5.8951 ± 0.0009 Å
• b: 10.1943 ± 0.0016 Å
• c: 17.245 ± 0.002 Å
• α: 90°
• β: 108.115 ± 0.005°
• γ: 90°
• Cell volume: 985 ± 0.2 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: 0.067
• Residual factor for significantly intense reflections: 0.0502
• Weighted residual factors for significantly intense reflections: 0.114
• Weighted residual factors for all reflections included in the refinement: 0.12
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No