Information card for entry 2019408

Structure parameters

• Chemical name: 1,2-Bis(4-bromophenyl)-1<i>H</i>-benzimidazole
• Formula: C19 H12 Br2 N2
• Calculated formula: C19 H12 Br2 N2
• SMILES: Brc1ccc(cc1)n1c(nc2c1cccc2)c1ccc(cc1)Br
• Title of publication: π-stacking and C—<i>X</i>···<i>D</i> (<i>X</i> = H, NO~2~; <i>D</i> = O, π) interactions in the crystal network of both C—H···N and π-stacked dimers of 1,2-bis(4-bromophenyl)-1<i>H</i>-benzimidazole and 2-(4-bromophenyl)-1-(4-nitrophenyl)-1<i>H</i>-benzimidazole
• Authors of publication: González-Padilla, Jazmin E.; Rosales-Hernández, Martha C.; Padilla-Martínez, Itzia I.; García-Báez, Efren V.; Rojas-Lima, Susana; Salazar-Pereda, Veronica
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 55 - 59
• a: 7.6621 ± 0.0005 Å
• b: 10.8241 ± 0.0007 Å
• c: 11.0422 ± 0.0007 Å
• α: 105.078 ± 0.006°
• β: 106.456 ± 0.006°
• γ: 96.677 ± 0.005°
• Cell volume: 830 ± 0.1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0782
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1115
• Weighted residual factors for all reflections included in the refinement: 0.129
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No