Information card for entry 4119210

Structure parameters

• Formula: C20 H9 O2 P S2
• Calculated formula: C20 H9 O2 P S2
• Title of publication: Dithieno[3,2-c:2',3'-e]-2,7-diketophosphepin: A Unique Building Block for Multifunctional π-Conjugated Materials
• Authors of publication: Xiaoming He; Javier Borau-Garcia; Alva Y. Y. Woo; Simon Trudel; Thomas Baumgartner
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 1137 - 1147
• a: 5.262 ± 0.0011 Å
• b: 11.761 ± 0.002 Å
• c: 14.158 ± 0.003 Å
• α: 103.97 ± 0.03°
• β: 97.96 ± 0.03°
• γ: 98.01 ± 0.03°
• Cell volume: 828.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1199
• Residual factor for significantly intense reflections: 0.0838
• Weighted residual factors for significantly intense reflections: 0.204
• Weighted residual factors for all reflections included in the refinement: 0.238
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No