Information card for entry 7114237

Structure parameters

• Formula: C28 H32 S5
• Calculated formula: C28 H32 S5
• SMILES: s1ccc(c1c1sc2c(sc3c2sc(c3)c2sccc2CCCCCC)c1)CCCCCC
• Title of publication: Improved synthesis of dithieno[3,2-b:2???,3???-d]thiophene (DTT) and derivatives for cross couplingElectronic supplementary information (ESI) available: spectral data for 2, 3, 6, 8, 9 and 12, experimental data for 6, displacement ellipsoid diagram for 9 and crystal packing diagram for 12. See http://www.rsc.org/suppdata/cc/b2/b207403f/
• Authors of publication: Frey, Joseph; Bond, Andrew D.; Holmes, Andrew B.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 20
• Pages of publication: 2424
• a: 7.8796 ± 0.0004 Å
• b: 11.3296 ± 0.0005 Å
• c: 15.8922 ± 0.0008 Å
• α: 76.087 ± 0.003°
• β: 83.466 ± 0.003°
• γ: 71.136 ± 0.003°
• Cell volume: 1302.15 ± 0.11 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.067
• Residual factor for significantly intense reflections: 0.0482
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1192
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No