Information card for entry 2236967

Structure parameters

• Chemical name: 5-[(<i>E</i>)-Methoxy(phenyl)methylidene]-1,3,4-triphenyl-4,5-dihydro- 1<i>H</i>-1,2,4-triazole
• Formula: C28 H23 N3 O
• Calculated formula: C28 H23 N3 O
• SMILES: O(/C(=C1/N(N=C(N1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)C
• Title of publication: 5-[(<i>E</i>)-Methoxy(phenyl)methylidene]-1,3,4-triphenyl-4,5-dihydro-1<i>H</i>-1,2,4-triazole
• Authors of publication: Maji, Biplab; Berionni, Guillaume; Mayr, Herbert; Mayer, Peter
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3307
• a: 5.8831 ± 0.0002 Å
• b: 10.556 ± 0.0002 Å
• c: 35.0548 ± 0.0008 Å
• α: 90°
• β: 93.749 ± 0.001°
• γ: 90°
• Cell volume: 2172.31 ± 0.1 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0816
• Residual factor for significantly intense reflections: 0.0449
• Weighted residual factors for significantly intense reflections: 0.0997
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes