Information card for entry 7218745

Structure parameters

• Common name: EMDT-TTP
• Formula: C13 H6 S12
• Calculated formula: C13 H6 S12
• SMILES: S1C(SC2=C1SC(S2)=C1SC2=C(S1)SCCS2)=C1SC2=C(S1)SCS2
• Title of publication: Full-capped 12-S-atom TTP derivatives (BV-TTP, BE-TTP, EM-TTP and EV-TTP): syntheses, structures and charge transport properties
• Authors of publication: Fang, Qi; Chen, Hong-feng; Lei, Hong; Xue, Gang; Chen, Xia
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 4
• Pages of publication: 787
• a: 6.4227 ± 0.0004 Å
• b: 9.4246 ± 0.0005 Å
• c: 16.9326 ± 0.0009 Å
• α: 83.89 ± 0.003°
• β: 81.735 ± 0.003°
• γ: 70.108 ± 0.003°
• Cell volume: 951.97 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0797
• Residual factor for significantly intense reflections: 0.0572
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1336
• Goodness-of-fit parameter for all reflections included in the refinement: 0.906
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No