Information card for entry 2222987

Structure parameters

• Chemical name: dibenzotetrathiafulvalene
• Formula: C14 H8 S4
• Calculated formula: C14 H8 S4
• SMILES: c1ccc2c(c1)SC(=C1Sc3c(S1)cccc3)S2
• Title of publication: Triclinic polymorph of dibenzotetrathiafulvalene
• Authors of publication: Mamada, Masashi; Yamashita, Yoshiro
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2083
• a: 8.6562 ± 0.0004 Å
• b: 9.4144 ± 0.0005 Å
• c: 9.5144 ± 0.0004 Å
• α: 74.0424 ± 0.0015°
• β: 63.6158 ± 0.0013°
• γ: 65.5653 ± 0.0014°
• Cell volume: 628.42 ± 0.05 ų
• Cell temperature: 93.1 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.1095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.118
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes