Information card for entry 7242689

Structure parameters

• Chemical name: tetramethyldithiopyrene
• Formula: C9 H8 S
• Calculated formula: C9 H8 S
• Title of publication: A new donor for charge-transfer systems: synthesis and properties of 2,4,7,9-tetramethyl-1,6-dithiapyrene (TMDTP) and structure of (TMDTP)3(PF6)2·2THF and TMDTP‒TCNQ
• Authors of publication: Bendix, Jesper; Bechgaard, Klaus; Christensen, Jørn Bolstad
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 24
• Pages of publication: 14607 - 14614
• a: 3.9618 ± 0.0004 Å
• b: 9.211 ± 0.0008 Å
• c: 9.8478 ± 0.0008 Å
• α: 105.537 ± 0.003°
• β: 90.439 ± 0.003°
• γ: 96.653 ± 0.003°
• Cell volume: 343.62 ± 0.05 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.0411
• Residual factor for significantly intense reflections: 0.0331
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.0881
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No