Information card for entry 2013488

Structure parameters

• Chemical name: (4-Dimethylamino-benzylidene)-(3,5-bis(2-Pyridyl)-1,2,4-triazol-4-yl)amine
• Formula: C21 H19 N7
• Calculated formula: C21 H19 N7
• SMILES: CN(c1ccc(cc1)/C=N/n1c(nnc1c1ccccn1)c1ccccn1)C
• Title of publication: 4-[4-(Dimethylamino)benzylideneamino]-3,5-bis(2-pyridyl)-4<i>H</i>-1,2,4-triazole
• Authors of publication: Bruno, Giuseppe; Nicoló, Francesco; Puntoriero, Fausto; Giuffrida, Gaetano; Ricevuto, Vittorio; Rosace, Giuseppe
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 7
• Pages of publication: o390 - o391
• a: 26.3 ± 0.004 Å
• b: 9.469 ± 0.002 Å
• c: 17.44 ± 0.002 Å
• α: 90°
• β: 117.69 ± 0.01°
• γ: 90°
• Cell volume: 3845.8 ± 1.1 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• 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: 0.0612
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections included in the refinement: 0.0761
• Goodness-of-fit parameter for all reflections included in the refinement: 0.793
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes