Information card for entry 7023580

Structure parameters

• Formula: C32 H20 O4 P2 S2 Se2
• Calculated formula: C32 H20 O4 P2 S2 Se2
• SMILES: P1(Oc2ccccc2c2ccccc2O1)(c1ccc(s1)c1sc(P2(Oc3ccccc3c3ccccc3O2)=[Se])cc1)=[Se]
• 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: 7.1023 ± 0.0014 Å
• b: 12.956 ± 0.003 Å
• c: 15.763 ± 0.003 Å
• α: 90°
• β: 95.46 ± 0.03°
• γ: 90°
• Cell volume: 1443.9 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1298
• Residual factor for significantly intense reflections: 0.0629
• Weighted residual factors for significantly intense reflections: 0.1583
• Weighted residual factors for all reflections included in the refinement: 0.1846
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No