Information card for entry 7119399

Structure parameters

• Formula: C39 H36 O4 Se
• Calculated formula: C39 H36 O4 Se
• SMILES: C1(Cc2c3c(c(c(c2C1)C#Cc1ccc(cc1)CC)c1ccc(cc1)CC)c1ccccc1[se]3)(C(=O)OCC)C(=O)OCC
• Title of publication: Fused multifunctionalized dibenzoselenophenes from tetraynes.
• Authors of publication: Hu, Yimin; Ma, Jie; Li, Lidong; Hu, Qiong; Lv, Shuang; Liu, Baohua; Wang, Shaowu
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 9
• Pages of publication: 1542 - 1545
• a: 9.1407 ± 0.0008 Å
• b: 10.98 ± 0.001 Å
• c: 18.0686 ± 0.0016 Å
• α: 105.432 ± 0.001°
• β: 91.962 ± 0.001°
• γ: 108.604 ± 0.001°
• Cell volume: 1642.6 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.1005
• Weighted residual factors for all reflections included in the refinement: 0.1116
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No