Information card for entry 7203403

Structure parameters

• Common name: 2-(4-tert-butylphenyl)-5-(4-bromophenyl)-1,3,4-oxadiazole
• Chemical name: 2-(4-tert-butylphenyl)-5-(4-bromophenyl)-1,3,4-oxadiazole
• Formula: C18 H17 Br N2 O
• Calculated formula: C18 H17 Br N2 O
• SMILES: Brc1ccc(c2oc(nn2)c2ccc(cc2)C(C)(C)C)cc1
• Title of publication: New electroluminescent bipolar compounds for balanced charge-transport and tuneable colour in organic light emitting diodes: triphenylamine?oxadiazole?fluorene triad molecules
• Authors of publication: Kamtekar, Kiran T.; Wang, Changsheng; Bettington, Sylvia; Batsanov, Andrei S.; Perepichka, Igor F.; Bryce, Martin R.; Ahn, Jin H.; Rabinal, Mohammad; Petty, Michael C.
• Journal of publication: Journal of Materials Chemistry
• Year of publication: 2006
• Journal volume: 16
• Journal issue: 39
• Pages of publication: 3823
• a: 7.3569 ± 0.0011 Å
• b: 6.1392 ± 0.001 Å
• c: 34.909 ± 0.006 Å
• α: 90°
• β: 91.43 ± 0.02°
• γ: 90°
• Cell volume: 1576.2 ± 0.4 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.076
• Weighted residual factors for significantly intense reflections: 0.1678
• Weighted residual factors for all reflections included in the refinement: 0.171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.158
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No