Information card for entry 4124205

Structure parameters

• Formula: C28 H18 B O4
• Calculated formula: C28 H18 B O4
• SMILES: B12(Oc3ccc4CC(=Cc5ccc(c3c45)O1)C)Oc1ccc3CC(=Cc4ccc(c1c34)O2)C
• Title of publication: Band Structure Engineering by Substitutional Doping in Solid-State Solutions of [5-Me-PLY(O,O)]2B(1-x)Bex Radical Crystals.
• Authors of publication: Bag, Pradip; Itkis, Mikhail E.; Stekovic, Dejan; Pal, Sushanta K.; Tham, Fook S.; Haddon, Robert C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 31
• Pages of publication: 10000 - 10008
• a: 7.4171 ± 0.0006 Å
• b: 10.7795 ± 0.0009 Å
• c: 12.6104 ± 0.001 Å
• α: 95.9 ± 0.001°
• β: 99.202 ± 0.001°
• γ: 99.786 ± 0.001°
• Cell volume: 971.98 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0736
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.1317
• Weighted residual factors for all reflections included in the refinement: 0.1438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No