Information card for entry 7242690

Structure parameters

• Formula: C30 H20 N4 S2
• Calculated formula: C30 H20 N4 S2
• 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: 3.7098 ± 0.0003 Å
• b: 17.1976 ± 0.0018 Å
• c: 20.181 ± 0.002 Å
• α: 82.379 ± 0.004°
• β: 89.939 ± 0.003°
• γ: 86.046 ± 0.004°
• Cell volume: 1273.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.108
• Residual factor for significantly intense reflections: 0.0961
• Weighted residual factors for significantly intense reflections: 0.2371
• Weighted residual factors for all reflections included in the refinement: 0.2448
• Goodness-of-fit parameter for all reflections included in the refinement: 1.134
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No