Information card for entry 7109625

Structure parameters

• Common name: 4,4'-bis(perfluorophenyl)-2,2'-bithiazole
• Formula: C18 H2 F10 N2 S2
• Calculated formula: C18 H2 F10 N2 S2
• SMILES: c1sc(c2nc(cs2)c2c(c(c(c(c2F)F)F)F)F)nc1c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Halogen bonding in fluorine: experimental charge density study on intermolecular FF and FS donor-acceptor contacts
• Authors of publication: Mysore S. Pavan; Karothu Durga Prasad; T. N. Guru Row
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 7558
• a: 4.94427 ± 0.00005 Å
• b: 9.9334 ± 0.0001 Å
• c: 16.769 ± 0.0001 Å
• α: 90°
• β: 90.574 ± 0.001°
• γ: 90°
• Cell volume: 823.541 ± 0.013 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.025
• Residual factor for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.03
• Goodness-of-fit parameter for all reflections included in the refinement: 1.225
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No