Information card for entry 4119209

Structure parameters

• Formula: C16 H9 O2 P S2
• Calculated formula: C16 H9 O2 P S2
• SMILES: c1cc2c(c3c(ccs3)C(=O)P(C2=O)c2ccccc2)s1
• 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: 7.2801 ± 0.0002 Å
• b: 20.1482 ± 0.0006 Å
• c: 10.9319 ± 0.0003 Å
• α: 90°
• β: 119.575 ± 0.002°
• γ: 90°
• Cell volume: 1394.58 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0507
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1173
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No