Information card for entry 4026649

Structure parameters

• Chemical name: 2-{4-(9H-carbazol-9-yl)phenyl}-5-(2,4,6-tert-butylphenyl)-1,3,4-oxadiazole
• Formula: C38 H41 N3 O
• Calculated formula: C38 H41 N3 O
• SMILES: o1c(nnc1c1ccc(n2c3ccccc3c3ccccc23)cc1)c1c(cc(cc1C(C)(C)C)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: 11.8018 ± 0.0017 Å
• b: 8.7725 ± 0.0013 Å
• c: 30.605 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3168.6 ± 0.8 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 4
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0681
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No