Information card for entry 7053442

Structure parameters

• Common name: BrS2PO
• Formula: C14 H8 Br O P S2
• Calculated formula: C14 H8 Br O P S2
• SMILES: c1(cc2c(c3c(ccs3)P2(=O)c2ccccc2)s1)Br
• Title of publication: Dithienophosphole-capped π-conjugated oligomers
• Authors of publication: Durben, Stefan; Linder, Thomas; Baumgartner, Thomas
• Journal of publication: New Journal of Chemistry
• Year of publication: 2010
• Journal volume: 34
• Journal issue: 8
• Pages of publication: 1585
• a: 19.5034 ± 0.0006 Å
• b: 8.3637 ± 0.0002 Å
• c: 18.1644 ± 0.0006 Å
• α: 90°
• β: 105.259 ± 0.001°
• γ: 90°
• Cell volume: 2858.53 ± 0.15 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0698
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1514
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No