Information card for entry 7109152

Structure parameters

• Formula: C18 H12 Be N2 O2 S2
• Calculated formula: C18 H12 Be N2 O2 S2
• SMILES: c1sc2c3ccccc3O[Be]3([n]2c1)[n]1ccsc1c2ccccc2O3
• Title of publication: Simple heteroatom engineering for tuning the triplet energy of organometallic host materials for red, green and blue phosphorescent organic light-emitting diodes
• Authors of publication: Chan Seok Oh; Chil Won Lee; Jun Yeob Lee
• Journal of publication: Chem.Commun.
• Year of publication: 2013
• Journal volume: 49
• Pages of publication: 3875
• a: 10.2336 ± 0.0015 Å
• b: 14.137 ± 0.002 Å
• c: 11.2663 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1629.9 ± 0.4 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 6
• Space group number: 41
• Hermann-Mauguin space group symbol: A b a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0603
• Residual factor for significantly intense reflections: 0.0455
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.2027
• Goodness-of-fit parameter for all reflections included in the refinement: 1.232
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No