Information card for entry 4111246

Structure parameters

• Formula: C53 H28 B2 F20 S2
• Calculated formula: C53 H20 B2 F20 S2
• Title of publication: Electronic Communication and Negative Binding Cooperativity in Diborylated Bithiophenes
• Authors of publication: Anand Sundararaman; Krishnan Venkatasubbaiah; Maria Victor; Lev N. Zakharov; Arnold L. Rheingold; Frieder Jäkle
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16554 - 16565
• a: 7.6711 ± 0.0008 Å
• b: 11.9741 ± 0.0012 Å
• c: 13.8819 ± 0.0013 Å
• α: 93.157 ± 0.002°
• β: 105.488 ± 0.002°
• γ: 93.159 ± 0.002°
• Cell volume: 1223.7 ± 0.2 ų
• Cell temperature: 218 ± 2 K
• Ambient diffraction temperature: 218 ± 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: 0.0575
• Residual factor for significantly intense reflections: 0.0459
• Weighted residual factors for significantly intense reflections: 0.1352
• Weighted residual factors for all reflections included in the refinement: 0.1427
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No