Information card for entry 7114236

Structure parameters

• Formula: C14 H18 Br2 S3 Si2
• Calculated formula: C14 H18 Br2 S3 Si2
• SMILES: Brc1sc2c(sc3c([Si](C)(C)C)c(Br)sc23)c1[Si](C)(C)C
• 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: 12.998 ± 0.001 Å
• b: 13.0198 ± 0.0009 Å
• c: 13.4649 ± 0.001 Å
• α: 75.266 ± 0.004°
• β: 69.243 ± 0.004°
• γ: 74.417 ± 0.004°
• Cell volume: 2020.2 ± 0.3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1118
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.1269
• Weighted residual factors for all reflections included in the refinement: 0.1572
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No