Information card for entry 7204880

Structure parameters

• Common name: 4-ethynyl-2,3,5,6-tetrafluoroanisole
• Chemical name: 4-ethynyl-2,3,5,6-tetrafluoroanisole
• Formula: C9 H4 F4 O
• Calculated formula: C9 H4 F4 O
• SMILES: Fc1c(OC)c(F)c(F)c(c1F)C#C
• Title of publication: Crystal engineering with p-substituted 4-ethynylbenzenes using the C?H?O supramolecular synthon
• Authors of publication: Dai, Chaoyang; Yuan, Zheng; Collings, Jonathan C.; Fasina, Tolulope M.; Thomas, Rhodri Ll.; Roscoe, Karl P.; Stimson, Lorna M.; Yufit, Dmitry S.; Batsanov, Andrei S.; Howard, Judith A. K.; Marder, Todd B.
• Journal of publication: CrystEngComm
• Year of publication: 2004
• Journal volume: 6
• Journal issue: 32
• Pages of publication: 184
• a: 4.0302 ± 0.0006 Å
• b: 6.24 ± 0.001 Å
• c: 8.22 ± 0.001 Å
• α: 104.97 ± 0.01°
• β: 92.28 ± 0.03°
• γ: 91.73 ± 0.01°
• Cell volume: 199.37 ± 0.05 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0367
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.255
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No