Information card for entry 2242113

Structure parameters

• Chemical name: 2-(Pyren-1-yl)-1<i>H</i>-benzimidazole
• Formula: C23 H14 N2
• Calculated formula: C23 H14 N2
• SMILES: n1c2c([nH]c1c1c3c4c(cc1)ccc1c4c(cc3)ccc1)cccc2
• Title of publication: Crystal structure and DFT study of 2-(pyren-1-yl)-1<i>H</i>-benzimidazole
• Authors of publication: Faizi, Md. Serajul Haque; Dege, Necmi; Malinkin, S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2017
• Journal volume: 73
• Journal issue: 8
• Pages of publication: 1180 - 1183
• a: 8.7344 ± 0.0008 Å
• b: 9.5967 ± 0.0009 Å
• c: 36.41 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3051.9 ± 0.5 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 3
• 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: 0.0941
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.097
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes