Information card for entry 4026650

Structure parameters

• Chemical name: 2-{4-(9H-carbazol-9-yl)-3-methylphenyl}-5-(2,4,6-triisopropylphenyl) -1,3,4-oxadiazole
• Formula: C36 H37 N3 O
• Calculated formula: C36 H37 N3 O
• SMILES: o1c(nnc1c1cc(c(n2c3ccccc3c3ccccc23)cc1)C)c1c(cc(cc1C(C)C)C(C)C)C(C)C
• Title of publication: Bipolar Molecules with High Triplet Energies: Synthesis, Photophysical, and Structural Properties
• Authors of publication: Yonghao Zheng; Andrei S. Batsanov; Vygintas Jankus; Fernando B. Dias; Martin R. Bryce; Andrew P. Monkman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2011
• Journal volume: 76
• Pages of publication: 8300 - 8310
• a: 18.1747 ± 0.0011 Å
• b: 9.1474 ± 0.0006 Å
• c: 17.9815 ± 0.0013 Å
• α: 90°
• β: 96.331 ± 0.014°
• γ: 90°
• Cell volume: 2971.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0915
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0825
• Weighted residual factors for all reflections included in the refinement: 0.0966
• Goodness-of-fit parameter for all reflections included in the refinement: 0.868
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No