Information card for entry 7203967

Structure parameters

• Chemical name: 4-bis[4',5,5'-tris(methylsulfanyl)tetrathiafulvalenyl]
• Formula: C18 H18 S14
• Calculated formula: C18 H18 S14
• Title of publication: New bi(tetrathiafulvalenyl) derivatives and their radical cations: synthetic and X-ray structural studies
• Authors of publication: John, Derek E.; Moore, Adrian J.; Bryce, Martin R.; Batsanov, Andrei S.; Leech, Michael A.; Howard, Judith A. K.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2000
• Journal volume: 10
• Journal issue: 6
• Pages of publication: 1273
• a: 8.374 ± 0.001 Å
• b: 12.684 ± 0.002 Å
• c: 26.295 ± 0.003 Å
• α: 90°
• β: 96.2 ± 0.01°
• γ: 90°
• Cell volume: 2776.6 ± 0.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 3
• 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: 0.0465
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for all reflections: 0.1194
• Weighted residual factors for significantly intense reflections: 0.1145
• Goodness-of-fit parameter for all reflections: 1.187
• Goodness-of-fit parameter for significantly intense reflections: 1.203
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No