Information card for entry 2239724

Structure parameters

• Common name: Dibenzotetrathiafulvalene‒pyromellitic dianhydride; DBTTF‒PMDA
• Chemical name: Dibenzotetrathiafulvalene‒pyromellitic dianhydride (1/1)
• Formula: C24 H10 O6 S4
• Calculated formula: C24 H10 O6 S4
• SMILES: C1(Sc2c(cccc2)S1)=C1Sc2c(cccc2)S1.C1(=O)c2c(C(=O)O1)cc1C(=O)OC(=O)c1c2
• Title of publication: The 1:1 charge-transfer complex dibenzotetrathiafulvalene‒pyromellitic dianhydride (DBTTF‒PMDA)
• Authors of publication: Payne, Margaret E.; Goetz, Katelyn P.; Day, Cynthia S.; Jurchescu, Oana D.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: o844 - o845
• a: 7.2292 ± 0.0004 Å
• b: 8.9572 ± 0.0005 Å
• c: 9.5224 ± 0.0005 Å
• α: 70.051 ± 0.001°
• β: 68.712 ± 0.001°
• γ: 70.136 ± 0.001°
• Cell volume: 523.39 ± 0.05 ų
• Cell temperature: 213 ± 2 K
• Ambient diffraction temperature: 213 ± 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: 0.0367
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0856
• Weighted residual factors for all reflections included in the refinement: 0.0909
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes