Information card for entry 7203400

Structure parameters

• Common name: 2-(4-tert-Butylphenyl)-5-(4-(9,9-dihexyl-2-(trimethylsilyl)- fluoren-7-yl)phenyl)-1,3,4-oxadiazole
• Chemical name: 2-(4-tert-Butylphenyl)-5-{4-[9,9-dihexyl-2-(trimethylsilyl)-fluoren-7- yl]phenyl}-1,3,4-oxadiazole
• Formula: C46 H58 N2 O Si
• Calculated formula: C46 H58 N2 O Si
• SMILES: [Si](c1cc2C(c3cc(ccc3c2cc1)c1ccc(cc1)c1oc(nn1)c1ccc(cc1)C(C)(C)C)(CCCCCC)CCCCCC)(C)(C)C
• 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: 14.695 ± 0.002 Å
• b: 13.33 ± 0.0014 Å
• c: 41.182 ± 0.005 Å
• α: 90°
• β: 94.32 ± 0.01°
• γ: 90°
• Cell volume: 8044 ± 1.7 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0911
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.1001
• Weighted residual factors for all reflections included in the refinement: 0.1178
• Goodness-of-fit parameter for all reflections included in the refinement: 0.938
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No