Information card for entry 7023579

Structure parameters

• Formula: C32 H20 O6 P2 S2
• Calculated formula: C32 H20 O6 P2 S2
• SMILES: P1(=O)(Oc2ccccc2c2ccccc2O1)c1ccc(s1)c1sc(P2(=O)Oc3ccccc3c3ccccc3O2)cc1
• Title of publication: Synthesis, linear and nonlinear optical properties of phosphonato-substituted bithiophenes derived from 2,2'-biphenol.
• Authors of publication: Freeman, Jason L.; Zhao, Qun; Zhang, Yuanli; Wang, Jianwei; Lawson, Christopher M.; Gray, Gary M.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 39
• Pages of publication: 14281 - 14297
• a: 8.5662 ± 0.0017 Å
• b: 14.881 ± 0.003 Å
• c: 11.645 ± 0.002 Å
• α: 90°
• β: 102.53 ± 0.03°
• γ: 90°
• Cell volume: 1449.1 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.082
• Residual factor for significantly intense reflections: 0.0641
• Weighted residual factors for significantly intense reflections: 0.17
• Weighted residual factors for all reflections included in the refinement: 0.1835
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No