Information card for entry 7205039

Structure parameters

• Chemical name: 2-{4-[4-(N,N-diacetyloxyamino)phenylazo]phenyl}- 5-(4-nitrophenyl)-[1,3,4]-oxadiazole
• Formula: C28 H26 N6 O7
• Calculated formula: C28 H26 N6 O7
• SMILES: O=N(=O)c1ccc(cc1)c1oc(nn1)c1ccc(N=Nc2ccc(cc2)N(CCOC(=O)C)CCOC(=O)C)cc1
• Title of publication: Synthesis and second order nonlinear optical properties of new chromophores containing 1,3,4-oxadiazole and thiophene rings
• Authors of publication: Carella, Antonio; Castaldo, Anna; Centore, Roberto; Fort, Alain; Sirigu, Augusto; Tuzi, Angela
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 2
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 1791
• a: 7.171 ± 0.003 Å
• b: 11.543 ± 0.002 Å
• c: 65.146 ± 0.007 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5392 ± 3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.2809
• Residual factor for significantly intense reflections: 0.0793
• Weighted residual factors for significantly intense reflections: 0.2046
• Weighted residual factors for all reflections included in the refinement: 0.2893
• Goodness-of-fit parameter for all reflections included in the refinement: 0.925
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No