Information card for entry 2013661

Structure parameters

• Common name: 2,5-bis(4-methoxycarbonylphenyl)-1,3,4-oxadiazole
• Chemical name: dimethyl 4,4'-(1,3,4-oxadiazole-2,5-diyl)diphenylenedicarboxylate
• Formula: C18 H14 N2 O5
• Calculated formula: C18 H14 N2 O5
• SMILES: COC(=O)c1ccc(cc1)c1nnc(o1)c1ccc(cc1)C(=O)OC
• Title of publication: Two polymorphic forms of 2,5-bis(4-methoxycarbonylphenyl)-1,3,4-oxadiazole
• Authors of publication: Reck, Günter; Orgzall, Ingo; Schulz, Burkhard; Dietzel, Birgit
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 11
• Pages of publication: o634 - o635
• a: 36.708 ± 0.004 Å
• b: 6.974 ± 0.001 Å
• c: 6.03 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1543.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 36
• Hermann-Mauguin space group symbol: C m c 21
• Hall space group symbol: C 2c -2
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0874
• Weighted residual factors for all reflections included in the refinement: 0.0887
• Goodness-of-fit parameter for all reflections included in the refinement: 0.982
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes