Information card for entry 7056586

Structure parameters

• Chemical name: 1,3-bis[5-(4-(hexyloxy)phenyl)-1,3,4-oxadiazol-2-yl]benzene
• Formula: C34 H37 N5 O6
• Calculated formula: C34 H37 N5 O6
• SMILES: c1(cc(cc(c1)c1nnc(o1)c1ccc(cc1)OCCCCCC)c1nnc(o1)c1ccc(cc1)OCCCCCC)N(=O)=O
• Title of publication: Columnar bent-core liquid crystals with two oxadiazole units and two or four alkyl chains and their phase-dependent fluorescence
• Authors of publication: Gallardo, Hugo; Ferreira, Marli; Westphal, Eduard; Ballottin, Mariana Victoria; Bechtold, Ivan H.; Bortoluzzi, Adailton J.; Mezalira, Daniela Zambelli
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 20
• Pages of publication: 11766 - 11777
• a: 20.583 ± 0.002 Å
• b: 10.965 ± 0.001 Å
• c: 14.503 ± 0.002 Å
• α: 90°
• β: 103.007 ± 0.009°
• γ: 90°
• Cell volume: 3189.2 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.1125
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1984
• Weighted residual factors for all reflections included in the refinement: 0.2269
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No