Information card for entry 7153777

Structure parameters

• Formula: C18 H18 B F4 N3 S4
• Calculated formula: C18 H18 B F4 N3 S4
• SMILES: S1C(=C(SC1=C1SC=C(S1)c1cn(C)n[n+]1Cc1ccccc1)C)C.[B](F)(F)(F)[F-]
• Title of publication: Tetrathiafulvalene mono- and bis-1,2,3-triazole precursors by click chemistry: structural diversity and reactivity.
• Authors of publication: Biet, Thomas; Avarvari, Narcis
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2014
• Journal volume: 12
• Journal issue: 20
• Pages of publication: 3167 - 3174
• a: 9.7854 ± 0.0006 Å
• b: 11.173 ± 0.0007 Å
• c: 11.332 ± 0.0005 Å
• α: 70.909 ± 0.004°
• β: 81.108 ± 0.004°
• γ: 68.833 ± 0.004°
• Cell volume: 1090.88 ± 0.11 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0804
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.2094
• Weighted residual factors for all reflections included in the refinement: 0.2255
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No