Information card for entry 7210010

Structure parameters

• Chemical name: hexa-2,4-diyne-1,6-diyl bis(2,4,6-trifluorophenylcarbonate)
• Formula: C20 H8 F6 O6
• Calculated formula: C20 H8 F6 O6
• SMILES: C(#CCOC(=O)Oc1c(F)cc(cc1F)F)C#CCOC(=O)Oc1c(cc(cc1F)F)F
• Title of publication: H/F isosteric substitution to attest different equi-energetic molecular conformations in crystals
• Authors of publication: Dikundwar, Amol G.; Venkateswarlu, Ch.; Chandrakala, R. N.; Chandrasekaran, Srinivasan; Row, Tayur N. Guru
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 27
• Pages of publication: 5403
• a: 5.2422 ± 0.0003 Å
• b: 7.156 ± 0.0004 Å
• c: 13.2155 ± 0.0007 Å
• α: 93.426 ± 0.004°
• β: 98.645 ± 0.004°
• γ: 109.868 ± 0.005°
• Cell volume: 457.66 ± 0.05 ų
• Cell temperature: 150 ± 1 K
• Ambient diffraction temperature: 150 ± 1 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0317
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0729
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No