Information card for entry 4507450

Structure parameters

• Formula: C18 H2 F10 N2 S2
• Calculated formula: C18 H2 F10 N2 S2
• SMILES: c1sc(c2nc(c3c(c(c(c(c3F)F)F)F)F)cs2)nc1c1c(c(c(c(c1F)F)F)F)F
• Title of publication: Unique Type II Halogen···Halogen Interactions in Pentafluorophenyl-Appended 2,2′-Bithiazoles
• Authors of publication: Siram, Raja Bhaskar Kanth; Karothu, Durga Prasad; Guru Row, Tayur N.; Patil, Satish
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 3
• Pages of publication: 1045
• a: 4.9358 ± 0.0003 Å
• b: 9.9438 ± 0.0005 Å
• c: 16.7977 ± 0.0008 Å
• α: 90°
• β: 90.352 ± 0.005°
• γ: 90°
• Cell volume: 824.43 ± 0.08 ų
• Cell temperature: 120 ± 1 K
• Ambient diffraction temperature: 120 ± 1 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: 0.039
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0848
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No