Information card for entry 4124204

Structure parameters

• Formula: C28 H18 Be O4
• Calculated formula: C28 H18 Be O4
• SMILES: [Be]12(Oc3ccc4cc(cc5ccc(=[O]1)c3c45)C)Oc1ccc3cc(Cc4ccc(c1c34)=[O]2)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: 7.5857 ± 0.0003 Å
• b: 23.3505 ± 0.0008 Å
• c: 11.7938 ± 0.0004 Å
• α: 90°
• β: 107.153 ± 0.001°
• γ: 90°
• Cell volume: 1996.12 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0474
• Residual factor for significantly intense reflections: 0.0393
• Weighted residual factors for significantly intense reflections: 0.103
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No