Information card for entry 2216652

Structure parameters

• Chemical name: 4-(Diphenylmethylene)-3-pentyl-5,6-dihydro-4H-pyrrolo[1,2-e][1,2,3]triazole
• Formula: C23 H25 N3
• Calculated formula: C23 H25 N3
• SMILES: c1(c2C(=C(c3ccccc3)c3ccccc3)CCn2nn1)CCCCC
• Title of publication: 4-(Diphenylmethylene)-3-pentyl-5,6-dihydro-4<i>H</i>-pyrrolo[1,2-<i>e</i>][1,2,3]triazole
• Authors of publication: Zhu, Ying-Hong; Li, Shan-Shan; Xu, Ying-Hua; Ma, Chun-An
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4863 - o4863
• a: 8.567 ± 0.0017 Å
• b: 9.462 ± 0.0019 Å
• c: 12.626 ± 0.003 Å
• α: 110.15 ± 0.03°
• β: 96.53 ± 0.03°
• γ: 92.35 ± 0.03°
• Cell volume: 951.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0524
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1254
• Weighted residual factors for all reflections included in the refinement: 0.1316
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes